REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2q8c_1_B DATA FIRST_RESID 12 DATA SEQUENCE ARIMTFYPTM EEFRNFSRYI AYIESQGAHR AGLAKVVPPK EWKPRASYDD DATA SEQUENCE IDDLVIPAPI QQLVTGQSGL FTQYNIQKKA MTVREFRKIA NSDKYCTPRY DATA SEQUENCE SEFEELERKY WKNLTFNPPI YGADVNGTLY EKHVDEWNIG RLRTILDLVE DATA SEQUENCE KESGITIEGV NTPYLYFGMW KTSFAWHTED MDLYSINYLH FGEPKSWYSV DATA SEQUENCE PPEHGKRLER LAKGFFPGSA QSCEAFLRHK MTLISPLMLK KYGIPFDKVT DATA SEQUENCE QEAGEFMITF PYGYHAGFNH GFNCAESTNF ATRRWIEYGK QAVLCSCRKD DATA SEQUENCE MVKISMDVFV RKFQPERYKL WKAGKDNTVI DHTLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.583 177.584 -0.002 0.000 1.274 12 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 12 A CB 0.000 19.017 19.000 0.029 0.000 0.831 13 R N -0.056 120.433 120.500 -0.018 0.000 2.598 13 R HA 0.627 4.957 4.340 -0.016 0.000 0.279 13 R C -0.377 175.916 176.300 -0.012 0.000 0.984 13 R CA -0.802 55.293 56.100 -0.009 0.000 0.999 13 R CB 1.410 31.698 30.300 -0.021 0.000 1.114 13 R HN 0.438 nan 8.270 nan 0.000 0.493 14 I N 3.402 123.977 120.570 0.008 0.000 2.668 14 I HA -0.041 4.120 4.170 -0.016 0.000 0.285 14 I C 0.493 176.591 176.117 -0.031 0.000 1.168 14 I CA 0.927 62.233 61.300 0.012 0.000 1.424 14 I CB 0.259 38.272 38.000 0.021 0.000 1.377 14 I HN 0.321 nan 8.210 nan 0.000 0.560 15 M N 5.373 124.955 119.600 -0.031 0.000 2.537 15 M HA 0.436 4.906 4.480 -0.016 0.000 0.324 15 M C -0.316 175.844 176.300 -0.233 0.000 1.187 15 M CA -0.421 54.771 55.300 -0.180 0.000 0.993 15 M CB 2.006 34.455 32.600 -0.251 0.000 1.666 15 M HN 0.442 nan 8.290 nan 0.000 0.461 16 T N 1.657 115.959 114.554 -0.421 0.000 2.841 16 T HA 0.723 5.064 4.350 -0.016 0.000 0.283 16 T C -1.170 173.203 174.700 -0.546 0.000 1.000 16 T CA -0.450 61.458 62.100 -0.320 0.000 0.977 16 T CB 0.857 69.632 68.868 -0.155 0.000 0.979 16 T HN 0.308 nan 8.240 nan 0.000 0.446 17 F N 1.197 121.118 119.950 -0.048 0.000 2.563 17 F HA 0.533 5.051 4.527 -0.016 0.000 0.316 17 F C -0.747 174.963 175.800 -0.150 0.000 1.076 17 F CA -1.059 57.009 58.000 0.113 0.000 0.921 17 F CB 1.783 40.958 39.000 0.292 0.000 1.209 17 F HN 0.519 nan 8.300 nan 0.000 0.462 18 Y N 2.383 122.855 120.300 0.286 0.000 2.658 18 Y HA 0.323 4.864 4.550 -0.016 0.000 0.362 18 Y C -2.281 173.629 175.900 0.016 0.000 1.017 18 Y CA -2.493 55.655 58.100 0.081 0.000 1.134 18 Y CB -0.033 38.447 38.460 0.033 0.000 1.144 18 Y HN 0.241 nan 8.280 nan 0.000 0.655 19 P HA 0.048 nan 4.420 nan 0.000 0.269 19 P C 0.369 177.539 177.300 -0.215 0.000 1.209 19 P CA 0.018 62.956 63.100 -0.271 0.000 0.776 19 P CB 1.116 32.338 31.700 -0.796 0.000 0.876 20 T N -0.841 113.631 114.554 -0.137 0.000 2.766 20 T HA 0.105 4.446 4.350 -0.016 0.000 0.295 20 T C 1.531 176.155 174.700 -0.128 0.000 1.024 20 T CA -0.672 61.364 62.100 -0.107 0.000 1.018 20 T CB 0.233 69.070 68.868 -0.052 0.000 1.002 20 T HN 0.149 nan 8.240 nan 0.000 0.532 21 M N 0.344 119.896 119.600 -0.079 0.000 2.149 21 M HA -0.078 4.393 4.480 -0.016 0.000 0.261 21 M C 2.231 178.551 176.300 0.034 0.000 1.064 21 M CA 1.505 56.797 55.300 -0.013 0.000 1.102 21 M CB -1.347 31.266 32.600 0.022 0.000 1.369 21 M HN 0.742 nan 8.290 nan 0.000 0.408 22 E N 0.214 120.418 120.200 0.006 0.000 2.038 22 E HA -0.212 4.129 4.350 -0.016 0.000 0.195 22 E C 1.844 178.444 176.600 0.001 0.000 1.000 22 E CA 1.427 57.832 56.400 0.008 0.000 0.803 22 E CB -0.300 29.398 29.700 -0.003 0.000 0.750 22 E HN 0.622 nan 8.360 nan 0.000 0.448 23 E N -0.306 119.871 120.200 -0.037 0.000 2.153 23 E HA -0.154 4.186 4.350 -0.016 0.000 0.194 23 E C 1.806 178.355 176.600 -0.085 0.000 0.988 23 E CA 0.485 56.849 56.400 -0.061 0.000 0.811 23 E CB -0.192 29.431 29.700 -0.128 0.000 0.746 23 E HN 0.121 nan 8.360 nan 0.000 0.466 24 F N 1.478 121.243 119.950 -0.307 0.000 2.502 24 F HA 0.010 4.527 4.527 -0.017 0.000 0.298 24 F C 1.921 177.707 175.800 -0.023 0.000 1.111 24 F CA 0.841 58.636 58.000 -0.341 0.000 1.445 24 F CB 0.171 38.848 39.000 -0.537 0.000 1.081 24 F HN -0.196 nan 8.300 nan 0.000 0.558 25 R N -0.569 119.949 120.500 0.030 0.000 2.148 25 R HA -0.062 4.269 4.340 -0.016 0.000 0.223 25 R C 0.358 176.652 176.300 -0.009 0.000 1.088 25 R CA 0.633 56.743 56.100 0.016 0.000 0.985 25 R CB -0.341 29.985 30.300 0.044 0.000 0.880 25 R HN 0.048 nan 8.270 nan 0.000 0.451 26 N N 0.673 119.373 118.700 0.001 0.000 2.546 26 N HA -0.021 4.709 4.740 -0.016 0.000 0.238 26 N C 0.174 175.646 175.510 -0.064 0.000 0.984 26 N CA -0.197 52.836 53.050 -0.030 0.000 0.935 26 N CB 0.602 39.076 38.487 -0.022 0.000 1.122 26 N HN -0.073 nan 8.380 nan 0.000 0.510 27 F N 3.628 123.356 119.950 -0.370 0.000 2.046 27 F HA -0.249 4.269 4.527 -0.015 0.000 0.297 27 F C 2.404 177.887 175.800 -0.528 0.000 1.123 27 F CA 2.369 59.937 58.000 -0.720 0.000 1.199 27 F CB -0.443 37.907 39.000 -1.083 0.000 0.972 27 F HN 0.563 nan 8.300 nan 0.000 0.474 28 S N 0.247 115.657 115.700 -0.484 0.000 2.402 28 S HA -0.225 4.236 4.470 -0.016 0.000 0.229 28 S C 2.280 176.674 174.600 -0.343 0.000 1.021 28 S CA 1.066 58.970 58.200 -0.493 0.000 0.974 28 S CB -0.828 62.221 63.200 -0.252 0.000 0.800 28 S HN 0.557 nan 8.310 nan 0.000 0.484 29 R N -0.545 119.835 120.500 -0.200 0.000 2.081 29 R HA -0.112 4.219 4.340 -0.016 0.000 0.235 29 R C 2.243 178.508 176.300 -0.057 0.000 1.131 29 R CA 1.533 57.575 56.100 -0.095 0.000 0.960 29 R CB -0.495 29.786 30.300 -0.031 0.000 0.856 29 R HN 0.549 nan 8.270 nan 0.000 0.436 30 Y N 0.803 120.990 120.300 -0.188 0.000 2.263 30 Y HA -0.132 4.410 4.550 -0.015 0.000 0.292 30 Y C 1.995 177.801 175.900 -0.156 0.000 1.130 30 Y CA 1.062 59.114 58.100 -0.080 0.000 1.179 30 Y CB 0.032 38.526 38.460 0.056 0.000 0.998 30 Y HN 0.021 nan 8.280 nan 0.000 0.532 31 I N 0.040 120.366 120.570 -0.406 0.000 2.163 31 I HA -0.333 3.828 4.170 -0.016 0.000 0.243 31 I C 2.615 178.573 176.117 -0.265 0.000 1.085 31 I CA 1.620 62.663 61.300 -0.428 0.000 1.347 31 I CB -1.924 35.665 38.000 -0.684 0.000 1.044 31 I HN 0.281 nan 8.210 nan 0.000 0.408 32 A N 0.110 122.791 122.820 -0.232 0.000 1.940 32 A HA -0.287 4.024 4.320 -0.016 0.000 0.219 32 A C 2.376 179.867 177.584 -0.154 0.000 1.176 32 A CA 1.687 53.634 52.037 -0.150 0.000 0.631 32 A CB -1.139 17.795 19.000 -0.109 0.000 0.814 32 A HN 0.503 nan 8.150 nan 0.000 0.446 33 Y N 1.484 121.601 120.300 -0.305 0.000 2.114 33 Y HA -0.226 4.315 4.550 -0.016 0.000 0.284 33 Y C 2.104 177.734 175.900 -0.449 0.000 1.143 33 Y CA 1.968 59.855 58.100 -0.355 0.000 1.135 33 Y CB -0.409 37.794 38.460 -0.429 0.000 0.980 33 Y HN 0.428 nan 8.280 nan 0.000 0.499 34 I N -1.465 118.585 120.570 -0.867 0.000 2.361 34 I HA -0.196 3.964 4.170 -0.016 0.000 0.251 34 I C 1.787 177.595 176.117 -0.515 0.000 1.133 34 I CA 1.930 62.577 61.300 -1.087 0.000 1.413 34 I CB -0.630 36.611 38.000 -1.265 0.000 1.073 34 I HN 0.257 nan 8.210 nan 0.000 0.424 35 E N 1.841 121.886 120.200 -0.257 0.000 2.106 35 E HA -0.173 4.167 4.350 -0.016 0.000 0.192 35 E C 2.425 178.993 176.600 -0.053 0.000 0.984 35 E CA 1.629 58.004 56.400 -0.042 0.000 0.806 35 E CB -0.134 29.501 29.700 -0.108 0.000 0.750 35 E HN 0.759 nan 8.360 nan 0.000 0.458 36 S N 0.895 116.479 115.700 -0.193 0.000 2.419 36 S HA -0.151 4.309 4.470 -0.016 0.000 0.233 36 S C 1.764 176.266 174.600 -0.163 0.000 1.016 36 S CA 0.787 58.895 58.200 -0.154 0.000 0.974 36 S CB -0.004 63.101 63.200 -0.158 0.000 0.786 36 S HN 0.113 nan 8.310 nan 0.000 0.492 37 Q N 0.580 120.215 119.800 -0.275 0.000 2.403 37 Q HA 0.291 4.622 4.340 -0.016 0.000 0.203 37 Q C 1.436 177.415 176.000 -0.034 0.000 0.932 37 Q CA 0.689 56.402 55.803 -0.149 0.000 0.945 37 Q CB 0.085 28.730 28.738 -0.155 0.000 1.045 37 Q HN 0.831 nan 8.270 nan 0.000 0.511 38 G N 0.261 109.028 108.800 -0.055 0.000 2.144 38 G HA2 -0.308 3.642 3.960 -0.016 0.000 0.218 38 G HA3 -0.308 3.642 3.960 -0.016 0.000 0.218 38 G C 0.983 175.708 174.900 -0.292 0.000 0.988 38 G CA 0.477 45.472 45.100 -0.174 0.000 0.659 38 G HN 0.450 nan 8.290 nan 0.000 0.522 39 A N 0.786 123.533 122.820 -0.122 0.000 1.978 39 A HA -0.040 4.271 4.320 -0.016 0.000 0.220 39 A C 2.035 179.248 177.584 -0.619 0.000 1.170 39 A CA 2.237 54.206 52.037 -0.113 0.000 0.636 39 A CB -0.772 18.311 19.000 0.137 0.000 0.810 39 A HN 1.231 nan 8.150 nan 0.000 0.448 40 H N -0.861 117.647 119.070 -0.937 0.000 2.491 40 H HA 0.004 4.550 4.556 -0.016 0.000 0.290 40 H C 1.705 176.694 175.328 -0.566 0.000 1.050 40 H CA 1.112 56.348 56.048 -1.352 0.000 1.309 40 H CB -0.427 28.848 29.762 -0.811 0.000 1.392 40 H HN 0.394 nan 8.280 nan 0.000 0.554 41 R N 1.039 121.081 120.500 -0.763 0.000 2.091 41 R HA -0.017 4.314 4.340 -0.016 0.000 0.238 41 R C 2.478 178.677 176.300 -0.168 0.000 1.136 41 R CA 1.260 57.120 56.100 -0.399 0.000 0.959 41 R CB -0.599 29.484 30.300 -0.361 0.000 0.856 41 R HN 0.478 nan 8.270 nan 0.000 0.437 42 A N -0.302 122.430 122.820 -0.147 0.000 2.066 42 A HA 0.121 4.431 4.320 -0.016 0.000 0.218 42 A C 1.717 179.347 177.584 0.077 0.000 1.157 42 A CA 1.490 53.526 52.037 -0.002 0.000 0.670 42 A CB -0.220 18.791 19.000 0.018 0.000 0.804 42 A HN 0.480 nan 8.150 nan 0.000 0.453 43 G N -2.216 106.612 108.800 0.047 0.000 2.199 43 G HA2 -0.189 3.761 3.960 -0.016 0.000 0.254 43 G HA3 -0.189 3.761 3.960 -0.016 0.000 0.254 43 G C 0.047 175.169 174.900 0.369 0.000 0.982 43 G CA 0.376 45.598 45.100 0.202 0.000 0.632 43 G HN 0.849 nan 8.290 nan 0.000 0.529 44 L N -0.062 121.356 121.223 0.325 0.000 2.513 44 L HA 0.736 5.066 4.340 -0.016 0.000 0.261 44 L C -0.745 176.282 176.870 0.262 0.000 0.945 44 L CA -0.276 54.701 54.840 0.227 0.000 0.848 44 L CB 2.064 44.169 42.059 0.078 0.000 1.334 44 L HN 0.744 nan 8.230 nan 0.000 0.407 45 A N 3.740 126.719 122.820 0.266 0.000 2.515 45 A HA 0.604 4.914 4.320 -0.016 0.000 0.298 45 A C -1.646 176.012 177.584 0.124 0.000 1.059 45 A CA -0.680 51.525 52.037 0.281 0.000 0.698 45 A CB 2.288 21.632 19.000 0.573 0.000 1.289 45 A HN 0.614 nan 8.150 nan 0.000 0.404 46 K N 1.335 121.794 120.400 0.098 0.000 2.159 46 K HA 0.661 4.971 4.320 -0.016 0.000 0.266 46 K C -1.505 175.177 176.600 0.138 0.000 0.975 46 K CA -0.368 55.936 56.287 0.028 0.000 0.865 46 K CB 1.390 33.837 32.500 -0.088 0.000 1.087 46 K HN 0.446 nan 8.250 nan 0.000 0.446 47 V N 4.524 124.526 119.914 0.147 0.000 2.444 47 V HA 0.266 4.377 4.120 -0.016 0.000 0.294 47 V C -0.590 175.494 176.094 -0.016 0.000 1.022 47 V CA -1.005 61.365 62.300 0.116 0.000 0.850 47 V CB 1.657 33.582 31.823 0.170 0.000 0.992 47 V HN 0.521 nan 8.190 nan 0.000 0.426 48 V N 7.968 127.730 119.914 -0.254 0.000 2.364 48 V HA 0.360 4.471 4.120 -0.016 0.000 0.272 48 V C -1.849 174.054 176.094 -0.318 0.000 1.036 48 V CA -1.617 60.519 62.300 -0.273 0.000 0.880 48 V CB 1.522 33.065 31.823 -0.467 0.000 0.991 48 V HN 0.720 nan 8.190 nan 0.000 0.460 49 P HA 0.286 nan 4.420 nan 0.000 0.272 49 P C -2.720 174.257 177.300 -0.540 0.000 1.230 49 P CA -1.669 60.944 63.100 -0.812 0.000 0.788 49 P CB -0.062 31.257 31.700 -0.635 0.000 0.949 50 P HA 0.014 nan 4.420 nan 0.000 0.268 50 P C 1.069 178.308 177.300 -0.101 0.000 1.208 50 P CA 0.032 62.947 63.100 -0.309 0.000 0.777 50 P CB 0.146 31.660 31.700 -0.311 0.000 0.875 51 K N 0.923 121.304 120.400 -0.031 0.000 2.209 51 K HA -0.147 4.163 4.320 -0.016 0.000 0.204 51 K C 1.456 178.083 176.600 0.046 0.000 1.048 51 K CA 1.546 57.845 56.287 0.021 0.000 0.940 51 K CB -0.824 31.685 32.500 0.016 0.000 0.729 51 K HN 0.619 nan 8.250 nan 0.000 0.451 52 E N -1.593 118.636 120.200 0.047 0.000 2.427 52 E HA 0.005 4.346 4.350 -0.016 0.000 0.196 52 E C 0.285 176.957 176.600 0.120 0.000 1.028 52 E CA 0.167 56.608 56.400 0.068 0.000 0.864 52 E CB -0.069 29.667 29.700 0.060 0.000 0.813 52 E HN 0.555 nan 8.360 nan 0.000 0.514 53 W N 1.315 122.574 121.300 -0.068 0.000 2.390 53 W HA 0.346 5.001 4.660 -0.009 0.000 0.312 53 W C -0.765 175.745 176.519 -0.015 0.000 1.123 53 W CA -0.486 56.837 57.345 -0.037 0.000 1.202 53 W CB 0.857 30.261 29.460 -0.093 0.000 1.251 53 W HN -0.476 nan 8.180 nan 0.000 0.511 54 K N 6.087 126.047 120.400 -0.734 0.000 2.501 54 K HA 0.321 4.632 4.320 -0.016 0.000 0.252 54 K C -2.131 173.750 176.600 -1.197 0.000 0.934 54 K CA -1.206 54.605 56.287 -0.793 0.000 0.797 54 K CB 1.514 33.825 32.500 -0.315 0.000 1.270 54 K HN 0.520 nan 8.250 nan 0.000 0.431 55 P HA 0.033 nan 4.420 nan 0.000 0.231 55 P C -0.215 176.764 177.300 -0.535 0.000 1.168 55 P CA 0.578 63.064 63.100 -1.022 0.000 0.779 55 P CB 0.560 31.459 31.700 -1.336 0.000 0.844 56 R N -1.399 118.859 120.500 -0.403 0.000 2.561 56 R HA 0.527 4.857 4.340 -0.016 0.000 0.266 56 R C 0.562 176.673 176.300 -0.314 0.000 1.091 56 R CA -0.219 55.671 56.100 -0.350 0.000 0.927 56 R CB 1.299 31.259 30.300 -0.566 0.000 1.240 56 R HN -0.221 nan 8.270 nan 0.000 0.449 57 A N 1.655 124.343 122.820 -0.220 0.000 1.930 57 A HA 0.016 4.326 4.320 -0.016 0.000 0.217 57 A C 0.616 178.094 177.584 -0.178 0.000 1.175 57 A CA 1.693 53.636 52.037 -0.156 0.000 0.627 57 A CB 0.007 18.944 19.000 -0.105 0.000 0.815 57 A HN 0.496 nan 8.150 nan 0.000 0.443 58 S N -3.519 112.005 115.700 -0.294 0.000 2.543 58 S HA 0.544 5.004 4.470 -0.016 0.000 0.274 58 S C -1.267 173.104 174.600 -0.383 0.000 1.149 58 S CA -0.581 57.486 58.200 -0.222 0.000 0.866 58 S CB 0.522 63.659 63.200 -0.104 0.000 1.111 58 S HN 0.238 nan 8.310 nan 0.000 0.457 59 Y N 1.648 121.913 120.300 -0.058 0.000 2.751 59 Y HA 0.337 4.880 4.550 -0.010 0.000 0.289 59 Y C 0.773 176.603 175.900 -0.116 0.000 1.110 59 Y CA -0.532 57.511 58.100 -0.096 0.000 1.251 59 Y CB 0.465 38.787 38.460 -0.230 0.000 1.178 59 Y HN 0.546 nan 8.280 nan 0.000 0.540 60 D N -0.161 120.248 120.400 0.015 0.000 2.350 60 D HA -0.065 4.566 4.640 -0.016 0.000 0.213 60 D C 0.799 177.105 176.300 0.010 0.000 1.031 60 D CA 0.752 54.756 54.000 0.006 0.000 0.861 60 D CB 0.156 40.953 40.800 -0.004 0.000 0.926 60 D HN 0.487 nan 8.370 nan 0.000 0.520 61 D N 0.392 120.799 120.400 0.012 0.000 2.559 61 D HA 0.021 4.652 4.640 -0.016 0.000 0.234 61 D C 1.201 177.524 176.300 0.038 0.000 1.226 61 D CA -0.231 53.778 54.000 0.014 0.000 0.830 61 D CB -0.662 40.134 40.800 -0.006 0.000 1.028 61 D HN 0.354 nan 8.370 nan 0.000 0.492 62 I N -4.301 116.311 120.570 0.071 0.000 4.154 62 I HA 0.344 4.505 4.170 -0.016 0.000 0.334 62 I C 0.300 176.467 176.117 0.083 0.000 1.371 62 I CA -0.328 61.037 61.300 0.108 0.000 1.110 62 I CB 0.508 38.637 38.000 0.215 0.000 1.085 62 I HN -0.380 nan 8.210 nan 0.000 0.398 63 D N 2.091 122.524 120.400 0.056 0.000 2.263 63 D HA -0.140 4.491 4.640 -0.016 0.000 0.208 63 D C 1.325 177.630 176.300 0.007 0.000 0.971 63 D CA 1.159 55.180 54.000 0.035 0.000 0.867 63 D CB -0.042 40.772 40.800 0.025 0.000 0.929 63 D HN 0.403 nan 8.370 nan 0.000 0.492 64 D N -0.228 120.177 120.400 0.008 0.000 2.355 64 D HA -0.003 4.627 4.640 -0.016 0.000 0.218 64 D C 0.574 176.866 176.300 -0.013 0.000 1.004 64 D CA -0.142 53.856 54.000 -0.003 0.000 0.880 64 D CB 0.024 40.825 40.800 0.003 0.000 0.911 64 D HN 0.154 nan 8.370 nan 0.000 0.528 65 L N 1.392 122.607 121.223 -0.013 0.000 2.540 65 L HA -0.029 4.301 4.340 -0.016 0.000 0.276 65 L C -0.255 176.564 176.870 -0.086 0.000 1.212 65 L CA 0.235 55.059 54.840 -0.027 0.000 0.893 65 L CB 0.795 42.860 42.059 0.009 0.000 1.138 65 L HN -0.269 nan 8.230 nan 0.000 0.491 66 V N 6.992 126.868 119.914 -0.064 0.000 2.439 66 V HA 0.282 4.393 4.120 -0.016 0.000 0.282 66 V C 0.343 176.372 176.094 -0.109 0.000 1.039 66 V CA -0.425 61.828 62.300 -0.079 0.000 0.913 66 V CB 1.283 33.079 31.823 -0.045 0.000 0.983 66 V HN 0.517 nan 8.190 nan 0.000 0.460 67 I N 8.062 128.542 120.570 -0.150 0.000 2.282 67 I HA 0.255 4.415 4.170 -0.016 0.000 0.290 67 I C -1.436 174.619 176.117 -0.103 0.000 1.090 67 I CA -1.533 59.670 61.300 -0.161 0.000 1.231 67 I CB 1.500 39.350 38.000 -0.250 0.000 1.434 67 I HN 0.501 nan 8.210 nan 0.000 0.487 68 P HA -0.017 nan 4.420 nan 0.000 0.225 68 P C 0.368 177.634 177.300 -0.057 0.000 1.156 68 P CA 0.620 63.682 63.100 -0.063 0.000 0.787 68 P CB 0.468 32.133 31.700 -0.058 0.000 0.802 69 A N -0.399 122.374 122.820 -0.078 0.000 3.317 69 A HA 0.522 4.832 4.320 -0.016 0.000 0.307 69 A C -2.761 174.788 177.584 -0.059 0.000 1.003 69 A CA -1.328 50.672 52.037 -0.060 0.000 0.882 69 A CB 0.034 18.992 19.000 -0.069 0.000 1.136 69 A HN -0.024 nan 8.150 nan 0.000 0.488 70 P HA 0.429 nan 4.420 nan 0.000 0.272 70 P C -0.546 176.783 177.300 0.049 0.000 1.223 70 P CA 0.077 63.188 63.100 0.017 0.000 0.784 70 P CB 0.799 32.550 31.700 0.086 0.000 0.923 71 I N 1.102 121.727 120.570 0.091 0.000 2.466 71 I HA 0.233 4.394 4.170 -0.016 0.000 0.289 71 I C 0.254 176.453 176.117 0.137 0.000 1.026 71 I CA -0.510 60.850 61.300 0.101 0.000 1.078 71 I CB 1.842 39.899 38.000 0.095 0.000 1.249 71 I HN 0.255 nan 8.210 nan 0.000 0.429 72 Q N 5.676 125.540 119.800 0.106 0.000 2.288 72 Q HA 0.264 4.594 4.340 -0.016 0.000 0.258 72 Q C -0.933 175.129 176.000 0.103 0.000 0.957 72 Q CA -0.314 55.549 55.803 0.100 0.000 0.919 72 Q CB 0.749 29.538 28.738 0.085 0.000 1.185 72 Q HN 0.493 nan 8.270 nan 0.000 0.408 73 Q N 4.181 124.036 119.800 0.092 0.000 2.456 73 Q HA 0.248 4.579 4.340 -0.016 0.000 0.234 73 Q C -1.023 175.009 176.000 0.053 0.000 1.061 73 Q CA -0.360 55.490 55.803 0.078 0.000 0.896 73 Q CB 0.761 29.529 28.738 0.050 0.000 1.233 73 Q HN 0.528 nan 8.270 nan 0.000 0.506 74 L N 2.708 123.988 121.223 0.095 0.000 2.305 74 L HA 0.292 4.622 4.340 -0.016 0.000 0.281 74 L C -0.533 176.416 176.870 0.133 0.000 1.085 74 L CA -0.242 54.654 54.840 0.094 0.000 0.813 74 L CB 1.259 43.377 42.059 0.098 0.000 1.157 74 L HN 0.284 nan 8.230 nan 0.000 0.436 75 V N 2.281 122.231 119.914 0.060 0.000 2.531 75 V HA 0.526 4.636 4.120 -0.016 0.000 0.301 75 V C -0.113 176.048 176.094 0.113 0.000 1.034 75 V CA -0.603 61.737 62.300 0.067 0.000 0.865 75 V CB 1.867 33.609 31.823 -0.135 0.000 0.995 75 V HN 0.747 nan 8.190 nan 0.000 0.424 76 T N 2.854 117.554 114.554 0.244 0.000 2.863 76 T HA 0.893 5.234 4.350 -0.016 0.000 0.285 76 T C -0.126 174.762 174.700 0.314 0.000 1.009 76 T CA 0.481 62.721 62.100 0.233 0.000 0.989 76 T CB 1.416 70.406 68.868 0.203 0.000 1.004 76 T HN 1.517 nan 8.240 nan 0.000 0.455 77 G N 2.722 111.675 108.800 0.253 0.000 2.341 77 G HA2 0.504 4.454 3.960 -0.016 0.000 0.293 77 G HA3 0.504 4.454 3.960 -0.016 0.000 0.293 77 G C -1.972 172.867 174.900 -0.102 0.000 1.298 77 G CA -0.232 44.882 45.100 0.024 0.000 0.868 77 G HN 1.030 nan 8.290 nan 0.000 0.540 78 Q N -2.172 117.331 119.800 -0.494 0.000 2.756 78 Q HA 0.647 4.978 4.340 -0.016 0.000 0.295 78 Q C -0.068 175.649 176.000 -0.472 0.000 0.903 78 Q CA -0.278 55.335 55.803 -0.317 0.000 0.768 78 Q CB 0.946 29.604 28.738 -0.133 0.000 1.472 78 Q HN 1.686 nan 8.270 nan 0.000 0.416 79 S N -0.363 115.184 115.700 -0.255 0.000 3.581 79 S HA -0.180 4.281 4.470 -0.016 0.000 0.354 79 S C 0.947 175.358 174.600 -0.315 0.000 1.059 79 S CA 1.814 59.881 58.200 -0.222 0.000 1.060 79 S CB -1.783 61.300 63.200 -0.194 0.000 0.908 79 S HN 1.840 nan 8.310 nan 0.000 0.475 80 G N -0.954 107.638 108.800 -0.347 0.000 2.159 80 G HA2 -0.287 3.664 3.960 -0.016 0.000 0.256 80 G HA3 -0.287 3.664 3.960 -0.016 0.000 0.256 80 G C -0.146 174.487 174.900 -0.446 0.000 0.977 80 G CA 0.369 45.313 45.100 -0.259 0.000 0.652 80 G HN 0.718 nan 8.290 nan 0.000 0.531 81 L N -0.035 120.638 121.223 -0.917 0.000 2.349 81 L HA 0.809 5.140 4.340 -0.016 0.000 0.278 81 L C -0.546 175.863 176.870 -0.769 0.000 0.996 81 L CA -1.020 53.442 54.840 -0.630 0.000 0.825 81 L CB 1.346 43.011 42.059 -0.657 0.000 1.243 81 L HN 0.052 nan 8.230 nan 0.000 0.412 82 F N 0.042 120.091 119.950 0.165 0.000 2.599 82 F HA 0.552 5.070 4.527 -0.015 0.000 0.311 82 F C 0.084 175.984 175.800 0.167 0.000 1.076 82 F CA -0.745 57.344 58.000 0.148 0.000 0.937 82 F CB 2.424 41.480 39.000 0.092 0.000 1.282 82 F HN 0.144 nan 8.300 nan 0.000 0.460 83 T N 1.346 116.089 114.554 0.315 0.000 2.797 83 T HA 0.336 4.677 4.350 -0.016 0.000 0.279 83 T C -0.978 173.773 174.700 0.085 0.000 0.991 83 T CA -0.674 61.495 62.100 0.115 0.000 0.979 83 T CB 1.518 70.418 68.868 0.054 0.000 0.943 83 T HN 0.557 nan 8.240 nan 0.000 0.444 84 Q N 2.533 122.307 119.800 -0.044 0.000 2.325 84 Q HA 0.405 4.736 4.340 -0.016 0.000 0.262 84 Q C -1.641 174.280 176.000 -0.131 0.000 0.968 84 Q CA -0.671 55.129 55.803 -0.005 0.000 0.877 84 Q CB 0.696 29.446 28.738 0.019 0.000 1.253 84 Q HN 0.643 nan 8.270 nan 0.000 0.448 85 Y N 2.608 122.939 120.300 0.053 0.000 2.328 85 Y HA 0.319 4.860 4.550 -0.016 0.000 0.337 85 Y C -0.467 175.462 175.900 0.048 0.000 0.966 85 Y CA -0.683 57.446 58.100 0.049 0.000 1.136 85 Y CB 1.514 39.999 38.460 0.043 0.000 1.170 85 Y HN 0.597 nan 8.280 nan 0.000 0.470 86 N N 4.553 123.350 118.700 0.162 0.000 2.546 86 N HA 0.437 5.167 4.740 -0.016 0.000 0.238 86 N C -1.209 174.367 175.510 0.109 0.000 0.984 86 N CA -0.318 52.805 53.050 0.121 0.000 0.935 86 N CB 0.882 39.425 38.487 0.093 0.000 1.122 86 N HN 0.480 nan 8.380 nan 0.000 0.510 87 I N 1.885 122.517 120.570 0.104 0.000 2.304 87 I HA 0.096 4.256 4.170 -0.016 0.000 0.291 87 I C 0.523 176.678 176.117 0.064 0.000 1.018 87 I CA -0.517 60.832 61.300 0.081 0.000 1.260 87 I CB 1.069 39.113 38.000 0.074 0.000 1.390 87 I HN 0.401 nan 8.210 nan 0.000 0.475 88 Q N 5.451 125.280 119.800 0.049 0.000 2.311 88 Q HA 0.114 4.444 4.340 -0.016 0.000 0.272 88 Q C -0.654 175.367 176.000 0.036 0.000 1.012 88 Q CA 0.209 56.034 55.803 0.035 0.000 0.891 88 Q CB 0.800 29.551 28.738 0.021 0.000 1.201 88 Q HN 0.466 nan 8.270 nan 0.000 0.391 89 K N 2.688 123.110 120.400 0.037 0.000 2.245 89 K HA 0.407 4.718 4.320 -0.016 0.000 0.234 89 K C -0.723 175.892 176.600 0.025 0.000 1.021 89 K CA -0.881 55.428 56.287 0.037 0.000 0.898 89 K CB 1.110 33.639 32.500 0.050 0.000 1.163 89 K HN 0.605 nan 8.250 nan 0.000 0.459 90 K N 0.711 121.125 120.400 0.024 0.000 2.319 90 K HA 0.391 4.702 4.320 -0.016 0.000 0.265 90 K C 0.346 176.953 176.600 0.012 0.000 1.000 90 K CA 0.129 56.426 56.287 0.015 0.000 0.943 90 K CB 0.517 33.026 32.500 0.016 0.000 0.950 90 K HN 0.752 nan 8.250 nan 0.000 0.485 91 A N 3.327 126.147 122.820 0.001 0.000 2.555 91 A HA 0.236 4.547 4.320 -0.016 0.000 0.233 91 A C 0.092 177.675 177.584 -0.003 0.000 1.060 91 A CA 0.416 52.447 52.037 -0.010 0.000 0.759 91 A CB -0.179 18.811 19.000 -0.017 0.000 0.995 91 A HN 0.797 nan 8.150 nan 0.000 0.506 92 M N 0.782 120.374 119.600 -0.012 0.000 2.644 92 M HA 0.606 5.077 4.480 -0.016 0.000 0.273 92 M C -0.371 175.907 176.300 -0.036 0.000 1.253 92 M CA -0.336 54.962 55.300 -0.003 0.000 0.852 92 M CB 1.629 34.253 32.600 0.040 0.000 1.708 92 M HN 0.769 nan 8.290 nan 0.000 0.471 93 T N -0.687 113.850 114.554 -0.029 0.000 2.874 93 T HA 0.425 4.765 4.350 -0.016 0.000 0.281 93 T C 1.084 175.741 174.700 -0.073 0.000 0.994 93 T CA -0.668 61.396 62.100 -0.060 0.000 1.015 93 T CB 1.327 70.175 68.868 -0.033 0.000 1.028 93 T HN 0.525 nan 8.240 nan 0.000 0.523 94 V N 1.401 121.221 119.914 -0.155 0.000 2.324 94 V HA -0.200 3.911 4.120 -0.016 0.000 0.250 94 V C 2.995 179.108 176.094 0.032 0.000 1.060 94 V CA 2.343 64.553 62.300 -0.149 0.000 1.042 94 V CB -1.079 30.634 31.823 -0.185 0.000 0.650 94 V HN 0.960 nan 8.190 nan 0.000 0.450 95 R N 0.141 120.645 120.500 0.006 0.000 2.080 95 R HA -0.235 4.096 4.340 -0.016 0.000 0.236 95 R C 2.318 178.607 176.300 -0.019 0.000 1.137 95 R CA 2.313 58.409 56.100 -0.006 0.000 0.943 95 R CB -0.289 30.006 30.300 -0.009 0.000 0.846 95 R HN 0.636 nan 8.270 nan 0.000 0.431 96 E N -0.566 119.635 120.200 0.002 0.000 2.110 96 E HA -0.212 4.128 4.350 -0.016 0.000 0.193 96 E C 1.767 178.371 176.600 0.007 0.000 0.988 96 E CA 1.374 57.774 56.400 0.001 0.000 0.804 96 E CB -0.226 29.482 29.700 0.014 0.000 0.745 96 E HN 0.329 nan 8.360 nan 0.000 0.458 97 F N 1.793 121.691 119.950 -0.086 0.000 2.102 97 F HA -0.174 4.343 4.527 -0.017 0.000 0.298 97 F C 2.493 178.222 175.800 -0.118 0.000 1.105 97 F CA 1.576 59.539 58.000 -0.062 0.000 1.239 97 F CB -0.016 38.972 39.000 -0.020 0.000 0.991 97 F HN -0.212 nan 8.300 nan 0.000 0.474 98 R N 0.681 121.101 120.500 -0.134 0.000 2.096 98 R HA -0.190 4.140 4.340 -0.016 0.000 0.240 98 R C 2.284 178.316 176.300 -0.446 0.000 1.139 98 R CA 1.662 57.361 56.100 -0.669 0.000 0.952 98 R CB -0.231 29.604 30.300 -0.776 0.000 0.854 98 R HN 0.183 nan 8.270 nan 0.000 0.436 99 K N 0.444 120.695 120.400 -0.249 0.000 2.032 99 K HA -0.153 4.158 4.320 -0.016 0.000 0.209 99 K C 2.118 178.638 176.600 -0.135 0.000 1.048 99 K CA 1.141 57.336 56.287 -0.154 0.000 0.927 99 K CB -0.293 32.153 32.500 -0.089 0.000 0.712 99 K HN 0.270 nan 8.250 nan 0.000 0.441 100 I N 1.065 121.525 120.570 -0.184 0.000 2.179 100 I HA -0.208 3.953 4.170 -0.016 0.000 0.242 100 I C 2.493 178.512 176.117 -0.164 0.000 1.088 100 I CA 1.216 62.418 61.300 -0.164 0.000 1.357 100 I CB -1.477 36.335 38.000 -0.313 0.000 1.051 100 I HN 0.037 nan 8.210 nan 0.000 0.409 101 A N 0.968 123.571 122.820 -0.362 0.000 1.933 101 A HA -0.188 4.123 4.320 -0.016 0.000 0.218 101 A C 1.892 179.482 177.584 0.011 0.000 1.175 101 A CA 1.764 53.682 52.037 -0.199 0.000 0.628 101 A CB -0.581 18.301 19.000 -0.197 0.000 0.814 101 A HN 0.447 nan 8.150 nan 0.000 0.444 102 N N 0.138 118.802 118.700 -0.060 0.000 2.336 102 N HA 0.034 4.765 4.740 -0.016 0.000 0.189 102 N C 0.419 175.944 175.510 0.025 0.000 1.113 102 N CA 0.704 53.755 53.050 0.002 0.000 0.858 102 N CB 0.013 38.467 38.487 -0.054 0.000 0.970 102 N HN 0.575 nan 8.380 nan 0.000 0.471 103 S N -0.754 114.973 115.700 0.045 0.000 2.603 103 S HA 0.260 4.720 4.470 -0.016 0.000 0.268 103 S C 1.291 175.925 174.600 0.057 0.000 1.317 103 S CA 0.051 58.282 58.200 0.052 0.000 1.012 103 S CB 0.837 64.082 63.200 0.075 0.000 0.926 103 S HN 0.325 nan 8.310 nan 0.000 0.539 104 D N 1.271 121.682 120.400 0.019 0.000 2.190 104 D HA -0.193 4.438 4.640 -0.016 0.000 0.200 104 D C 1.749 178.031 176.300 -0.029 0.000 0.992 104 D CA 1.930 55.928 54.000 -0.002 0.000 0.854 104 D CB -0.726 40.064 40.800 -0.016 0.000 0.936 104 D HN 0.744 nan 8.370 nan 0.000 0.462 105 K N -1.393 118.961 120.400 -0.077 0.000 2.097 105 K HA -0.072 4.238 4.320 -0.016 0.000 0.206 105 K C 1.201 177.601 176.600 -0.333 0.000 1.049 105 K CA 1.482 57.609 56.287 -0.267 0.000 0.933 105 K CB -0.345 31.907 32.500 -0.414 0.000 0.717 105 K HN 0.658 nan 8.250 nan 0.000 0.442 106 Y N -0.694 119.645 120.300 0.065 0.000 2.430 106 Y HA 0.191 4.732 4.550 -0.015 0.000 0.254 106 Y C 0.902 176.922 175.900 0.201 0.000 1.088 106 Y CA -0.508 57.665 58.100 0.122 0.000 1.267 106 Y CB 0.090 38.580 38.460 0.050 0.000 1.204 106 Y HN 0.135 nan 8.280 nan 0.000 0.515 107 C N 0.904 120.349 119.300 0.241 0.000 2.745 107 C HA 0.266 4.717 4.460 -0.016 0.000 0.387 107 C C 1.071 176.101 174.990 0.067 0.000 1.312 107 C CA -0.803 58.324 59.018 0.182 0.000 2.204 107 C CB -0.139 27.662 27.740 0.100 0.000 2.686 107 C HN 0.323 nan 8.230 nan 0.000 0.705 108 T N 4.369 118.916 114.554 -0.012 0.000 2.908 108 T HA 0.288 4.629 4.350 -0.016 0.000 0.301 108 T C -1.535 172.940 174.700 -0.375 0.000 1.019 108 T CA 0.075 61.951 62.100 -0.374 0.000 1.152 108 T CB -0.258 68.561 68.868 -0.081 0.000 0.966 108 T HN 0.784 nan 8.240 nan 0.000 0.540 109 P HA 0.288 nan 4.420 nan 0.000 0.271 109 P C 0.012 177.244 177.300 -0.113 0.000 1.244 109 P CA -0.513 62.397 63.100 -0.315 0.000 0.793 109 P CB 0.406 31.888 31.700 -0.363 0.000 0.984 110 R N 0.848 121.323 120.500 -0.042 0.000 2.442 110 R HA 0.364 4.695 4.340 -0.016 0.000 0.291 110 R C -0.138 176.225 176.300 0.104 0.000 1.069 110 R CA 0.058 56.167 56.100 0.014 0.000 1.022 110 R CB -1.067 29.225 30.300 -0.013 0.000 0.976 110 R HN 0.800 nan 8.270 nan 0.000 0.443 111 Y N -1.035 119.220 120.300 -0.074 0.000 2.479 111 Y HA 0.539 5.080 4.550 -0.016 0.000 0.338 111 Y C 0.901 176.799 175.900 -0.002 0.000 1.055 111 Y CA -0.512 57.559 58.100 -0.047 0.000 1.023 111 Y CB 1.771 40.188 38.460 -0.072 0.000 1.287 111 Y HN 0.405 nan 8.280 nan 0.000 0.447 112 S N 1.619 117.369 115.700 0.083 0.000 2.406 112 S HA 0.073 4.534 4.470 -0.016 0.000 0.224 112 S C -0.107 174.548 174.600 0.091 0.000 1.030 112 S CA 1.161 59.378 58.200 0.027 0.000 0.958 112 S CB -0.281 62.949 63.200 0.049 0.000 0.811 112 S HN 0.822 nan 8.310 nan 0.000 0.489 113 E N -0.931 119.420 120.200 0.252 0.000 2.366 113 E HA 0.279 4.620 4.350 -0.016 0.000 0.278 113 E C 0.048 176.901 176.600 0.421 0.000 0.923 113 E CA -0.777 55.802 56.400 0.298 0.000 0.761 113 E CB 0.337 30.157 29.700 0.199 0.000 1.231 113 E HN 0.115 nan 8.360 nan 0.000 0.443 114 F N 2.007 122.143 119.950 0.310 0.000 2.120 114 F HA -0.194 4.323 4.527 -0.016 0.000 0.300 114 F C 1.685 177.597 175.800 0.188 0.000 1.095 114 F CA 2.101 60.246 58.000 0.242 0.000 1.249 114 F CB 0.124 39.270 39.000 0.244 0.000 0.995 114 F HN 0.561 nan 8.300 nan 0.000 0.480 115 E N 0.573 120.785 120.200 0.020 0.000 2.130 115 E HA -0.275 4.065 4.350 -0.016 0.000 0.196 115 E C 2.151 178.691 176.600 -0.100 0.000 0.998 115 E CA 1.742 58.098 56.400 -0.074 0.000 0.806 115 E CB -0.428 29.339 29.700 0.112 0.000 0.738 115 E HN 0.700 nan 8.360 nan 0.000 0.459 116 E N -0.315 119.877 120.200 -0.014 0.000 2.072 116 E HA -0.164 4.177 4.350 -0.016 0.000 0.191 116 E C 1.952 178.502 176.600 -0.083 0.000 0.985 116 E CA 0.624 57.027 56.400 0.005 0.000 0.801 116 E CB -0.049 29.702 29.700 0.085 0.000 0.750 116 E HN 0.173 nan 8.360 nan 0.000 0.452 117 L N 1.650 122.740 121.223 -0.222 0.000 2.093 117 L HA -0.151 4.180 4.340 -0.016 0.000 0.208 117 L C 2.280 178.999 176.870 -0.251 0.000 1.085 117 L CA 1.950 56.542 54.840 -0.414 0.000 0.755 117 L CB -0.394 41.093 42.059 -0.953 0.000 0.904 117 L HN 0.199 nan 8.230 nan 0.000 0.435 118 E N -0.657 119.307 120.200 -0.394 0.000 2.077 118 E HA -0.263 4.078 4.350 -0.016 0.000 0.193 118 E C 2.310 178.961 176.600 0.084 0.000 0.989 118 E CA 1.160 57.447 56.400 -0.189 0.000 0.800 118 E CB -0.069 29.379 29.700 -0.419 0.000 0.746 118 E HN 0.462 nan 8.360 nan 0.000 0.452 119 R N 0.346 120.874 120.500 0.047 0.000 2.091 119 R HA -0.127 4.203 4.340 -0.016 0.000 0.238 119 R C 2.511 178.867 176.300 0.093 0.000 1.136 119 R CA 1.648 57.818 56.100 0.117 0.000 0.959 119 R CB -0.173 30.170 30.300 0.073 0.000 0.856 119 R HN 0.121 nan 8.270 nan 0.000 0.437 120 K N -0.398 120.029 120.400 0.046 0.000 2.097 120 K HA -0.196 4.115 4.320 -0.016 0.000 0.206 120 K C 1.977 178.625 176.600 0.080 0.000 1.049 120 K CA 1.370 57.703 56.287 0.077 0.000 0.933 120 K CB -0.251 32.279 32.500 0.048 0.000 0.717 120 K HN 0.173 nan 8.250 nan 0.000 0.442 121 Y N -0.012 120.190 120.300 -0.164 0.000 2.097 121 Y HA -0.277 4.264 4.550 -0.016 0.000 0.282 121 Y C 1.650 177.119 175.900 -0.717 0.000 1.152 121 Y CA 1.696 59.382 58.100 -0.690 0.000 1.136 121 Y CB -0.407 37.144 38.460 -1.516 0.000 0.975 121 Y HN 0.090 nan 8.280 nan 0.000 0.498 122 W N 0.715 121.823 121.300 -0.321 0.000 2.467 122 W HA -0.040 4.611 4.660 -0.015 0.000 0.275 122 W C 2.545 178.878 176.519 -0.310 0.000 1.239 122 W CA 1.219 58.352 57.345 -0.354 0.000 1.266 122 W CB -0.126 29.291 29.460 -0.072 0.000 1.112 122 W HN -0.010 nan 8.180 nan 0.000 0.576 123 K N 0.271 120.664 120.400 -0.012 0.000 2.167 123 K HA -0.068 4.242 4.320 -0.016 0.000 0.203 123 K C 1.187 177.724 176.600 -0.105 0.000 1.052 123 K CA 1.218 57.508 56.287 0.004 0.000 0.956 123 K CB -0.103 32.445 32.500 0.081 0.000 0.735 123 K HN 0.012 nan 8.250 nan 0.000 0.451 124 N N 0.717 119.284 118.700 -0.221 0.000 2.187 124 N HA -0.028 4.703 4.740 -0.016 0.000 0.212 124 N C 1.053 176.231 175.510 -0.554 0.000 1.152 124 N CA 0.020 52.959 53.050 -0.185 0.000 0.872 124 N CB 0.591 39.130 38.487 0.087 0.000 1.025 124 N HN 0.089 nan 8.380 nan 0.000 0.514 125 L N 1.817 122.523 121.223 -0.861 0.000 2.043 125 L HA -0.146 4.184 4.340 -0.016 0.000 0.212 125 L C 2.243 178.643 176.870 -0.783 0.000 1.075 125 L CA 1.926 56.128 54.840 -1.063 0.000 0.752 125 L CB -1.124 40.093 42.059 -1.404 0.000 0.891 125 L HN 0.207 nan 8.230 nan 0.000 0.432 126 T N -3.755 110.289 114.554 -0.850 0.000 3.129 126 T HA 0.119 4.459 4.350 -0.016 0.000 0.251 126 T C 0.490 174.938 174.700 -0.420 0.000 1.117 126 T CA -0.271 61.470 62.100 -0.599 0.000 1.034 126 T CB -0.751 67.825 68.868 -0.488 0.000 0.968 126 T HN 0.105 nan 8.240 nan 0.000 0.526 127 F N 1.328 121.194 119.950 -0.140 0.000 2.470 127 F HA 0.502 5.019 4.527 -0.016 0.000 0.329 127 F C 0.712 176.463 175.800 -0.082 0.000 1.072 127 F CA -1.369 56.579 58.000 -0.086 0.000 0.989 127 F CB 0.761 39.718 39.000 -0.071 0.000 1.193 127 F HN -0.074 nan 8.300 nan 0.000 0.481 128 N N 2.093 120.886 118.700 0.155 0.000 2.614 128 N HA -0.136 4.595 4.740 -0.016 0.000 0.276 128 N C -2.688 172.875 175.510 0.087 0.000 1.119 128 N CA -0.304 52.791 53.050 0.075 0.000 0.742 128 N CB -0.618 37.892 38.487 0.038 0.000 0.900 128 N HN 0.153 nan 8.380 nan 0.000 0.549 129 P HA 0.174 nan 4.420 nan 0.000 0.267 129 P C -2.469 174.930 177.300 0.164 0.000 1.209 129 P CA -0.703 62.442 63.100 0.075 0.000 0.763 129 P CB 0.516 32.258 31.700 0.069 0.000 0.816 130 P HA 0.384 nan 4.420 nan 0.000 0.282 130 P C -0.387 176.922 177.300 0.015 0.000 1.287 130 P CA -0.508 62.632 63.100 0.067 0.000 0.792 130 P CB 1.070 32.761 31.700 -0.014 0.000 1.163 131 I N 0.084 120.619 120.570 -0.058 0.000 2.433 131 I HA 0.269 4.430 4.170 -0.016 0.000 0.292 131 I C -0.507 175.837 176.117 0.379 0.000 1.001 131 I CA -0.812 60.551 61.300 0.106 0.000 1.119 131 I CB 1.206 39.215 38.000 0.015 0.000 1.289 131 I HN 0.236 nan 8.210 nan 0.000 0.438 132 Y N 4.562 125.003 120.300 0.236 0.000 2.334 132 Y HA 0.537 5.078 4.550 -0.016 0.000 0.336 132 Y C 0.548 176.525 175.900 0.129 0.000 0.960 132 Y CA -2.028 56.219 58.100 0.246 0.000 1.164 132 Y CB 1.899 40.455 38.460 0.159 0.000 1.155 132 Y HN 0.599 nan 8.280 nan 0.000 0.478 133 G N 5.022 113.878 108.800 0.094 0.000 3.101 133 G HA2 0.470 4.420 3.960 -0.016 0.000 0.272 133 G HA3 0.470 4.420 3.960 -0.016 0.000 0.272 133 G C -0.155 174.551 174.900 -0.324 0.000 0.801 133 G CA 0.080 45.020 45.100 -0.267 0.000 1.978 133 G HN 0.779 nan 8.290 nan 0.000 0.591 134 A N 1.638 124.186 122.820 -0.453 0.000 2.282 134 A HA 0.621 4.932 4.320 -0.016 0.000 0.319 134 A C 0.705 177.841 177.584 -0.745 0.000 1.121 134 A CA -0.370 51.239 52.037 -0.712 0.000 0.836 134 A CB 0.514 19.129 19.000 -0.641 0.000 1.146 134 A HN 0.527 nan 8.150 nan 0.000 0.494 135 D N -0.753 118.914 120.400 -1.221 0.000 2.772 135 D HA -0.129 4.502 4.640 -0.016 0.000 0.233 135 D C -0.246 175.321 176.300 -1.222 0.000 1.143 135 D CA 1.148 54.266 54.000 -1.471 0.000 0.700 135 D CB -2.066 38.152 40.800 -0.969 0.000 1.076 135 D HN 0.305 nan 8.370 nan 0.000 0.430 136 V N 1.166 120.608 119.914 -0.787 0.000 2.470 136 V HA 0.047 4.158 4.120 -0.016 0.000 0.276 136 V C 1.052 177.007 176.094 -0.231 0.000 1.040 136 V CA -0.617 61.454 62.300 -0.380 0.000 1.008 136 V CB 0.974 32.722 31.823 -0.124 0.000 0.990 136 V HN 0.134 nan 8.190 nan 0.000 0.477 137 N N 4.427 123.066 118.700 -0.101 0.000 2.434 137 N HA 0.422 5.152 4.740 -0.016 0.000 0.268 137 N C 0.422 175.978 175.510 0.077 0.000 1.256 137 N CA 1.022 54.127 53.050 0.092 0.000 0.914 137 N CB 1.241 39.779 38.487 0.084 0.000 1.088 137 N HN 1.063 nan 8.380 nan 0.000 0.478 138 G N 0.044 108.908 108.800 0.108 0.000 2.368 138 G HA2 0.147 4.098 3.960 -0.016 0.000 0.302 138 G HA3 0.147 4.098 3.960 -0.016 0.000 0.302 138 G C -1.479 173.490 174.900 0.115 0.000 1.329 138 G CA -0.747 44.409 45.100 0.094 0.000 0.935 138 G HN 0.482 nan 8.290 nan 0.000 0.590 139 T N -0.560 114.068 114.554 0.124 0.000 2.909 139 T HA 0.603 4.944 4.350 -0.016 0.000 0.299 139 T C 0.645 175.453 174.700 0.179 0.000 1.073 139 T CA -0.575 61.635 62.100 0.183 0.000 0.999 139 T CB 1.330 70.292 68.868 0.156 0.000 1.098 139 T HN 0.639 nan 8.240 nan 0.000 0.477 140 L N 2.904 124.247 121.223 0.201 0.000 2.640 140 L HA 0.361 4.691 4.340 -0.016 0.000 0.230 140 L C -0.181 176.750 176.870 0.102 0.000 1.123 140 L CA -0.324 54.544 54.840 0.048 0.000 0.900 140 L CB -0.037 41.878 42.059 -0.240 0.000 1.146 140 L HN 0.606 nan 8.230 nan 0.000 0.484 141 Y N 1.807 122.168 120.300 0.103 0.000 2.411 141 Y HA 0.027 4.568 4.550 -0.015 0.000 0.333 141 Y C 1.167 177.074 175.900 0.012 0.000 1.186 141 Y CA -0.368 57.773 58.100 0.069 0.000 1.381 141 Y CB 0.386 38.893 38.460 0.080 0.000 1.273 141 Y HN 0.071 nan 8.280 nan 0.000 0.546 142 E N 2.948 123.205 120.200 0.095 0.000 2.366 142 E HA 0.022 4.362 4.350 -0.016 0.000 0.266 142 E C 0.559 177.242 176.600 0.139 0.000 1.051 142 E CA -0.342 56.135 56.400 0.129 0.000 0.884 142 E CB 0.885 30.733 29.700 0.246 0.000 1.006 142 E HN 0.670 nan 8.360 nan 0.000 0.417 143 K N 0.928 121.425 120.400 0.162 0.000 2.218 143 K HA -0.183 4.128 4.320 -0.016 0.000 0.205 143 K C 1.792 178.462 176.600 0.116 0.000 1.046 143 K CA 1.337 57.694 56.287 0.118 0.000 0.933 143 K CB -0.150 32.409 32.500 0.099 0.000 0.728 143 K HN 0.532 nan 8.250 nan 0.000 0.454 144 H N -1.081 118.010 119.070 0.035 0.000 2.539 144 H HA 0.082 4.632 4.556 -0.010 0.000 0.267 144 H C -0.045 175.318 175.328 0.058 0.000 0.982 144 H CA 0.019 56.086 56.048 0.032 0.000 1.146 144 H CB -0.388 29.381 29.762 0.013 0.000 1.382 144 H HN -0.186 nan 8.280 nan 0.000 0.577 145 V N 3.264 122.961 119.914 -0.361 0.000 2.405 145 V HA -0.012 4.099 4.120 -0.016 0.000 0.264 145 V C 0.410 176.525 176.094 0.036 0.000 1.048 145 V CA -0.002 62.177 62.300 -0.203 0.000 0.966 145 V CB 1.213 32.985 31.823 -0.086 0.000 1.015 145 V HN 0.272 nan 8.190 nan 0.000 0.477 146 D N 2.719 123.164 120.400 0.076 0.000 2.346 146 D HA 0.059 4.690 4.640 -0.016 0.000 0.206 146 D C 0.494 176.847 176.300 0.088 0.000 1.001 146 D CA 0.449 54.488 54.000 0.065 0.000 0.871 146 D CB 0.523 41.355 40.800 0.053 0.000 0.943 146 D HN 0.635 nan 8.370 nan 0.000 0.518 147 E N -0.294 120.054 120.200 0.246 0.000 2.134 147 E HA 0.233 4.574 4.350 -0.016 0.000 0.278 147 E C -0.522 176.217 176.600 0.232 0.000 0.959 147 E CA -0.645 55.864 56.400 0.181 0.000 0.783 147 E CB 0.504 30.331 29.700 0.211 0.000 1.095 147 E HN -0.035 nan 8.360 nan 0.000 0.399 148 W N 1.393 122.397 121.300 -0.493 0.000 5.538 148 W HA -0.257 4.393 4.660 -0.017 0.000 0.377 148 W C 0.015 176.368 176.519 -0.277 0.000 1.406 148 W CA 0.253 57.229 57.345 -0.615 0.000 0.940 148 W CB -1.596 27.256 29.460 -1.014 0.000 2.536 148 W HN 0.461 nan 8.180 nan 0.000 1.504 149 N N 1.669 120.238 118.700 -0.218 0.000 2.402 149 N HA 0.154 4.885 4.740 -0.016 0.000 0.252 149 N C 1.186 176.292 175.510 -0.674 0.000 1.118 149 N CA 0.156 52.872 53.050 -0.558 0.000 0.945 149 N CB 0.245 38.556 38.487 -0.294 0.000 1.147 149 N HN 0.255 nan 8.380 nan 0.000 0.495 150 I N 2.031 122.108 120.570 -0.821 0.000 2.335 150 I HA -0.197 3.964 4.170 -0.016 0.000 0.251 150 I C 2.040 177.953 176.117 -0.340 0.000 1.129 150 I CA 1.082 62.112 61.300 -0.449 0.000 1.402 150 I CB -0.132 37.765 38.000 -0.171 0.000 1.069 150 I HN 0.567 nan 8.210 nan 0.000 0.424 151 G N 1.361 109.955 108.800 -0.343 0.000 2.598 151 G HA2 -0.131 3.820 3.960 -0.016 0.000 0.215 151 G HA3 -0.131 3.820 3.960 -0.016 0.000 0.215 151 G C 0.873 175.656 174.900 -0.195 0.000 1.131 151 G CA 0.031 45.011 45.100 -0.200 0.000 0.785 151 G HN 0.573 nan 8.290 nan 0.000 0.539 152 R N -0.855 119.487 120.500 -0.263 0.000 2.857 152 R HA 0.285 4.616 4.340 -0.016 0.000 0.216 152 R C -0.015 176.101 176.300 -0.308 0.000 1.555 152 R CA -0.436 55.528 56.100 -0.227 0.000 1.408 152 R CB -0.822 29.383 30.300 -0.159 0.000 1.553 152 R HN 0.081 nan 8.270 nan 0.000 0.708 153 L N 0.890 121.873 121.223 -0.401 0.000 2.418 153 L HA 0.174 4.504 4.340 -0.016 0.000 0.218 153 L C 0.451 177.092 176.870 -0.382 0.000 1.125 153 L CA 0.227 54.711 54.840 -0.594 0.000 0.835 153 L CB -0.196 41.294 42.059 -0.949 0.000 0.953 153 L HN 0.535 nan 8.230 nan 0.000 0.454 154 R N -0.317 120.041 120.500 -0.237 0.000 3.531 154 R HA -0.148 4.183 4.340 -0.016 0.000 0.280 154 R C 0.475 176.717 176.300 -0.097 0.000 1.130 154 R CA 0.717 56.734 56.100 -0.137 0.000 0.757 154 R CB -2.718 27.510 30.300 -0.120 0.000 1.218 154 R HN 0.500 nan 8.270 nan 0.000 0.454 155 T N -2.017 112.478 114.554 -0.098 0.000 2.754 155 T HA 0.421 4.761 4.350 -0.016 0.000 0.286 155 T C 1.764 176.476 174.700 0.020 0.000 0.997 155 T CA -0.281 61.797 62.100 -0.037 0.000 0.982 155 T CB 0.807 69.676 68.868 0.003 0.000 1.027 155 T HN 0.365 nan 8.240 nan 0.000 0.529 156 I N -0.855 119.749 120.570 0.056 0.000 2.850 156 I HA 0.015 4.176 4.170 -0.016 0.000 0.266 156 I C 2.109 178.404 176.117 0.296 0.000 1.257 156 I CA 0.871 62.281 61.300 0.182 0.000 1.465 156 I CB -0.570 37.529 38.000 0.165 0.000 1.091 156 I HN 0.507 nan 8.210 nan 0.000 0.467 157 L N 1.387 122.690 121.223 0.133 0.000 2.265 157 L HA -0.196 4.135 4.340 -0.016 0.000 0.215 157 L C 1.634 178.584 176.870 0.134 0.000 1.117 157 L CA 1.597 56.506 54.840 0.114 0.000 0.782 157 L CB -0.546 41.465 42.059 -0.080 0.000 0.914 157 L HN 0.316 nan 8.230 nan 0.000 0.441 158 D N -0.032 120.414 120.400 0.076 0.000 2.311 158 D HA -0.190 4.441 4.640 -0.016 0.000 0.212 158 D C 2.203 178.528 176.300 0.042 0.000 0.972 158 D CA 0.810 54.832 54.000 0.037 0.000 0.887 158 D CB -0.091 40.713 40.800 0.007 0.000 0.915 158 D HN 0.347 nan 8.370 nan 0.000 0.497 159 L N -0.144 121.119 121.223 0.066 0.000 2.191 159 L HA -0.134 4.197 4.340 -0.016 0.000 0.212 159 L C 2.238 179.070 176.870 -0.063 0.000 1.103 159 L CA 0.387 55.197 54.840 -0.048 0.000 0.769 159 L CB -0.232 41.703 42.059 -0.207 0.000 0.908 159 L HN 0.004 nan 8.230 nan 0.000 0.438 160 V N -0.238 119.707 119.914 0.051 0.000 2.295 160 V HA -0.271 3.839 4.120 -0.016 0.000 0.246 160 V C 2.466 178.582 176.094 0.036 0.000 1.049 160 V CA 2.006 64.353 62.300 0.080 0.000 1.024 160 V CB -0.359 31.562 31.823 0.163 0.000 0.648 160 V HN 0.407 nan 8.190 nan 0.000 0.447 161 E N 1.015 121.231 120.200 0.027 0.000 2.016 161 E HA -0.132 4.209 4.350 -0.016 0.000 0.190 161 E C 2.338 178.937 176.600 -0.003 0.000 0.985 161 E CA 2.023 58.428 56.400 0.008 0.000 0.802 161 E CB -0.467 29.233 29.700 -0.001 0.000 0.762 161 E HN 0.463 nan 8.360 nan 0.000 0.448 162 K N 1.241 121.635 120.400 -0.010 0.000 2.063 162 K HA -0.171 4.140 4.320 -0.016 0.000 0.208 162 K C 2.159 178.742 176.600 -0.027 0.000 1.048 162 K CA 1.867 58.143 56.287 -0.019 0.000 0.928 162 K CB -0.864 nan 32.500 nan 0.000 0.713 162 K HN 0.358 nan 8.250 nan 0.000 0.442 163 E N 0.053 120.229 120.200 -0.039 0.000 2.075 163 E HA -0.058 4.283 4.350 -0.016 0.000 0.190 163 E C 1.860 178.445 176.600 -0.025 0.000 0.969 163 E CA 1.306 57.678 56.400 -0.047 0.000 0.815 163 E CB 0.255 29.906 29.700 -0.083 0.000 0.776 163 E HN 0.667 nan 8.360 nan 0.000 0.457 164 S N -1.050 114.643 115.700 -0.012 0.000 2.540 164 S HA 0.252 4.712 4.470 -0.016 0.000 0.218 164 S C 1.281 175.889 174.600 0.013 0.000 0.977 164 S CA 0.314 58.518 58.200 0.007 0.000 0.918 164 S CB 0.844 64.059 63.200 0.025 0.000 0.806 164 S HN 0.380 nan 8.310 nan 0.000 0.496 165 G N 1.591 110.395 108.800 0.007 0.000 2.283 165 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.280 165 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.280 165 G C -0.155 174.753 174.900 0.014 0.000 1.029 165 G CA 0.284 45.388 45.100 0.007 0.000 0.840 165 G HN 0.596 nan 8.290 nan 0.000 0.505 166 I N 0.597 121.179 120.570 0.019 0.000 2.362 166 I HA 0.406 4.567 4.170 -0.016 0.000 0.289 166 I C 0.463 176.591 176.117 0.019 0.000 0.994 166 I CA -0.551 60.764 61.300 0.025 0.000 1.158 166 I CB 2.098 40.123 38.000 0.040 0.000 1.315 166 I HN 0.120 nan 8.210 nan 0.000 0.451 167 T N 7.661 122.223 114.554 0.014 0.000 2.767 167 T HA 0.619 4.960 4.350 -0.016 0.000 0.284 167 T C -0.529 174.173 174.700 0.003 0.000 0.973 167 T CA -0.340 61.761 62.100 0.003 0.000 0.996 167 T CB 0.171 69.040 68.868 0.000 0.000 0.927 167 T HN 0.338 nan 8.240 nan 0.000 0.456 168 I N 4.997 125.560 120.570 -0.012 0.000 2.390 168 I HA 0.299 4.459 4.170 -0.016 0.000 0.283 168 I C 0.526 176.600 176.117 -0.072 0.000 1.016 168 I CA -0.742 60.545 61.300 -0.021 0.000 1.151 168 I CB 1.360 39.353 38.000 -0.013 0.000 1.293 168 I HN 0.597 nan 8.210 nan 0.000 0.458 169 E N 4.804 124.972 120.200 -0.053 0.000 2.465 169 E HA 0.153 4.494 4.350 -0.016 0.000 0.260 169 E C 1.180 177.527 176.600 -0.422 0.000 0.980 169 E CA 0.870 57.209 56.400 -0.103 0.000 0.927 169 E CB 0.543 30.293 29.700 0.083 0.000 0.934 169 E HN 0.957 nan 8.360 nan 0.000 0.459 170 G N 1.897 110.199 108.800 -0.830 0.000 2.267 170 G HA2 -0.329 3.621 3.960 -0.016 0.000 0.257 170 G HA3 -0.329 3.621 3.960 -0.016 0.000 0.257 170 G C 0.875 175.458 174.900 -0.528 0.000 0.998 170 G CA 0.393 44.673 45.100 -1.367 0.000 0.620 170 G HN 0.433 nan 8.290 nan 0.000 0.529 171 V N 1.409 121.134 119.914 -0.314 0.000 2.490 171 V HA 0.105 4.216 4.120 -0.016 0.000 0.238 171 V C 1.933 177.941 176.094 -0.144 0.000 1.056 171 V CA 2.129 64.323 62.300 -0.177 0.000 1.075 171 V CB -0.111 31.644 31.823 -0.114 0.000 0.746 171 V HN 0.656 nan 8.190 nan 0.000 0.479 172 N N 0.797 119.423 118.700 -0.122 0.000 2.214 172 N HA 0.053 4.784 4.740 -0.016 0.000 0.214 172 N C 0.172 175.623 175.510 -0.099 0.000 1.132 172 N CA 0.466 53.458 53.050 -0.096 0.000 0.856 172 N CB 0.061 38.513 38.487 -0.057 0.000 1.020 172 N HN 0.594 nan 8.380 nan 0.000 0.509 173 T N -3.532 110.944 114.554 -0.129 0.000 2.906 173 T HA 0.651 4.991 4.350 -0.016 0.000 0.295 173 T C -3.350 171.271 174.700 -0.130 0.000 1.075 173 T CA -2.056 59.980 62.100 -0.107 0.000 1.005 173 T CB 2.606 71.433 68.868 -0.069 0.000 1.136 173 T HN -0.212 nan 8.240 nan 0.000 0.498 174 P HA 0.379 nan 4.420 nan 0.000 0.282 174 P C -1.315 176.059 177.300 0.124 0.000 1.249 174 P CA -0.578 62.529 63.100 0.012 0.000 0.806 174 P CB 0.392 32.121 31.700 0.048 0.000 0.984 175 Y N 0.967 121.269 120.300 0.003 0.000 2.429 175 Y HA 0.456 4.996 4.550 -0.016 0.000 0.342 175 Y C 0.280 176.100 175.900 -0.134 0.000 1.004 175 Y CA -1.313 56.715 58.100 -0.120 0.000 1.075 175 Y CB 1.770 40.104 38.460 -0.210 0.000 1.214 175 Y HN 0.035 nan 8.280 nan 0.000 0.455 176 L N 3.215 124.356 121.223 -0.137 0.000 2.334 176 L HA 0.418 4.749 4.340 -0.016 0.000 0.275 176 L C -1.484 175.022 176.870 -0.605 0.000 1.036 176 L CA -0.878 53.817 54.840 -0.242 0.000 0.807 176 L CB 1.282 43.228 42.059 -0.187 0.000 1.231 176 L HN 0.540 nan 8.230 nan 0.000 0.438 177 Y N 1.462 121.512 120.300 -0.418 0.000 2.326 177 Y HA 0.412 4.952 4.550 -0.016 0.000 0.329 177 Y C -0.751 174.852 175.900 -0.496 0.000 0.973 177 Y CA -0.418 57.435 58.100 -0.411 0.000 1.162 177 Y CB 1.384 39.673 38.460 -0.284 0.000 1.147 177 Y HN 0.256 nan 8.280 nan 0.000 0.456 178 F N 2.313 122.181 119.950 -0.137 0.000 2.334 178 F HA 0.586 5.103 4.527 -0.018 0.000 0.367 178 F C 0.896 176.824 175.800 0.213 0.000 1.115 178 F CA -0.800 57.116 58.000 -0.140 0.000 1.116 178 F CB 1.094 39.798 39.000 -0.493 0.000 1.230 178 F HN 0.564 nan 8.300 nan 0.000 0.484 179 G N 3.870 112.963 108.800 0.489 0.000 2.477 179 G HA2 0.696 4.646 3.960 -0.016 0.000 0.304 179 G HA3 0.696 4.646 3.960 -0.016 0.000 0.304 179 G C -0.723 174.543 174.900 0.611 0.000 1.175 179 G CA -0.809 44.596 45.100 0.508 0.000 0.907 179 G HN 0.636 nan 8.290 nan 0.000 0.509 180 M N -0.084 119.758 119.600 0.403 0.000 2.704 180 M HA 0.516 4.987 4.480 -0.016 0.000 0.284 180 M C -0.446 176.016 176.300 0.271 0.000 1.275 180 M CA -1.222 54.282 55.300 0.339 0.000 0.811 180 M CB 2.205 34.902 32.600 0.161 0.000 1.741 180 M HN 0.647 nan 8.290 nan 0.000 0.458 181 W N 2.946 124.341 121.300 0.157 0.000 2.435 181 W HA 0.017 4.667 4.660 -0.016 0.000 0.337 181 W C 0.109 176.682 176.519 0.090 0.000 1.300 181 W CA 1.023 58.448 57.345 0.133 0.000 1.298 181 W CB 0.435 29.971 29.460 0.127 0.000 1.217 181 W HN 1.044 nan 8.180 nan 0.000 0.565 182 K N 2.139 122.122 120.400 -0.694 0.000 3.548 182 K HA -0.209 4.101 4.320 -0.016 0.000 0.296 182 K C 0.334 176.680 176.600 -0.424 0.000 1.324 182 K CA 1.350 57.042 56.287 -0.992 0.000 0.976 182 K CB -1.656 29.915 32.500 -1.549 0.000 1.294 182 K HN 0.674 nan 8.250 nan 0.000 0.464 183 T N -0.763 113.604 114.554 -0.313 0.000 2.930 183 T HA 0.465 4.806 4.350 -0.016 0.000 0.306 183 T C 0.181 174.652 174.700 -0.381 0.000 1.045 183 T CA -0.260 61.601 62.100 -0.397 0.000 1.134 183 T CB 1.672 70.118 68.868 -0.704 0.000 0.961 183 T HN 0.157 nan 8.240 nan 0.000 0.545 184 S N 1.537 117.076 115.700 -0.268 0.000 2.568 184 S HA 0.736 5.197 4.470 -0.016 0.000 0.293 184 S C -0.799 173.822 174.600 0.036 0.000 1.089 184 S CA -1.002 57.105 58.200 -0.155 0.000 0.945 184 S CB 0.927 64.072 63.200 -0.092 0.000 1.077 184 S HN 0.793 nan 8.310 nan 0.000 0.485 185 F N 0.256 120.143 119.950 -0.105 0.000 2.493 185 F HA 0.917 5.435 4.527 -0.015 0.000 0.329 185 F C 0.074 175.843 175.800 -0.051 0.000 1.126 185 F CA -1.273 56.700 58.000 -0.046 0.000 0.937 185 F CB 0.460 39.415 39.000 -0.074 0.000 1.146 185 F HN 0.630 nan 8.300 nan 0.000 0.442 186 A N 3.009 125.892 122.820 0.104 0.000 2.296 186 A HA 0.354 4.665 4.320 -0.016 0.000 0.264 186 A C -0.930 176.754 177.584 0.167 0.000 1.097 186 A CA -0.674 51.409 52.037 0.077 0.000 0.811 186 A CB 0.241 19.321 19.000 0.134 0.000 1.072 186 A HN 0.891 nan 8.150 nan 0.000 0.495 187 W N 1.797 123.207 121.300 0.183 0.000 2.322 187 W HA 0.385 5.036 4.660 -0.015 0.000 0.328 187 W C 0.824 177.500 176.519 0.261 0.000 1.395 187 W CA 1.551 58.997 57.345 0.169 0.000 1.267 187 W CB 0.266 29.756 29.460 0.051 0.000 1.259 187 W HN 0.780 nan 8.180 nan 0.000 0.560 188 H N 0.323 119.602 119.070 0.347 0.000 3.003 188 H HA 0.420 4.966 4.556 -0.016 0.000 0.327 188 H C -0.743 174.480 175.328 -0.174 0.000 1.353 188 H CA -0.879 55.263 56.048 0.157 0.000 1.142 188 H CB 0.653 30.426 29.762 0.019 0.000 1.864 188 H HN 0.257 nan 8.280 nan 0.000 0.529 189 T N -0.760 113.590 114.554 -0.339 0.000 2.936 189 T HA 0.336 4.677 4.350 -0.016 0.000 0.282 189 T C 0.099 174.834 174.700 0.059 0.000 1.003 189 T CA -0.935 60.960 62.100 -0.342 0.000 1.005 189 T CB 1.811 70.397 68.868 -0.470 0.000 1.097 189 T HN 0.506 nan 8.240 nan 0.000 0.532 190 E N 1.389 121.652 120.200 0.105 0.000 2.408 190 E HA 0.124 4.465 4.350 -0.016 0.000 0.259 190 E C -0.078 176.582 176.600 0.099 0.000 1.110 190 E CA -0.259 56.226 56.400 0.142 0.000 0.929 190 E CB 0.235 29.963 29.700 0.046 0.000 0.971 190 E HN 0.606 nan 8.360 nan 0.000 0.438 191 D N 2.240 122.691 120.400 0.086 0.000 2.525 191 D HA -0.097 4.534 4.640 -0.016 0.000 0.235 191 D C 1.037 177.397 176.300 0.101 0.000 1.137 191 D CA 0.503 54.553 54.000 0.085 0.000 0.868 191 D CB 0.361 41.197 40.800 0.059 0.000 1.180 191 D HN 0.271 nan 8.370 nan 0.000 0.465 192 M N 1.129 120.824 119.600 0.158 0.000 2.811 192 M HA -0.257 4.214 4.480 -0.016 0.000 0.183 192 M C -0.259 176.264 176.300 0.373 0.000 0.618 192 M CA 0.677 56.134 55.300 0.262 0.000 0.633 192 M CB -1.859 30.937 32.600 0.325 0.000 2.305 192 M HN 0.515 nan 8.290 nan 0.000 0.472 193 D N -0.312 120.231 120.400 0.240 0.000 2.751 193 D HA -0.193 4.437 4.640 -0.016 0.000 0.233 193 D C 0.341 176.749 176.300 0.180 0.000 1.149 193 D CA 0.806 54.935 54.000 0.215 0.000 0.682 193 D CB -1.303 39.668 40.800 0.286 0.000 1.068 193 D HN 0.523 nan 8.370 nan 0.000 0.429 194 L N -0.670 120.545 121.223 -0.014 0.000 2.468 194 L HA 0.085 4.416 4.340 -0.016 0.000 0.253 194 L C 1.236 177.862 176.870 -0.408 0.000 1.237 194 L CA -0.087 54.499 54.840 -0.423 0.000 0.823 194 L CB 0.156 41.903 42.059 -0.520 0.000 1.124 194 L HN -0.034 nan 8.230 nan 0.000 0.504 195 Y N -0.469 119.388 120.300 -0.739 0.000 2.314 195 Y HA 0.300 4.841 4.550 -0.015 0.000 0.334 195 Y C 0.662 176.127 175.900 -0.726 0.000 1.266 195 Y CA -0.213 57.351 58.100 -0.894 0.000 1.391 195 Y CB 1.154 38.493 38.460 -1.868 0.000 1.306 195 Y HN 0.547 nan 8.280 nan 0.000 0.558 196 S N 1.721 117.246 115.700 -0.293 0.000 2.632 196 S HA 0.763 5.224 4.470 -0.016 0.000 0.289 196 S C -1.251 173.440 174.600 0.150 0.000 1.115 196 S CA -0.906 57.261 58.200 -0.055 0.000 0.889 196 S CB 1.949 65.158 63.200 0.016 0.000 1.116 196 S HN 0.678 nan 8.310 nan 0.000 0.486 197 I N 1.566 122.287 120.570 0.253 0.000 2.545 197 I HA 0.571 4.732 4.170 -0.016 0.000 0.292 197 I C -1.599 174.664 176.117 0.243 0.000 1.040 197 I CA -0.605 60.860 61.300 0.276 0.000 1.068 197 I CB 1.828 39.958 38.000 0.217 0.000 1.251 197 I HN 0.843 nan 8.210 nan 0.000 0.424 198 N N 6.350 125.215 118.700 0.275 0.000 2.480 198 N HA 0.229 4.959 4.740 -0.016 0.000 0.289 198 N C -2.238 173.427 175.510 0.258 0.000 1.073 198 N CA -0.299 52.897 53.050 0.242 0.000 0.885 198 N CB 1.763 40.394 38.487 0.241 0.000 1.421 198 N HN 0.594 nan 8.380 nan 0.000 0.503 199 Y N 3.723 124.043 120.300 0.032 0.000 2.335 199 Y HA 0.499 5.039 4.550 -0.017 0.000 0.338 199 Y C -0.984 174.724 175.900 -0.320 0.000 0.977 199 Y CA -0.983 56.943 58.100 -0.291 0.000 1.114 199 Y CB 1.042 39.238 38.460 -0.439 0.000 1.182 199 Y HN 0.448 nan 8.280 nan 0.000 0.463 200 L N 7.342 127.991 121.223 -0.957 0.000 2.282 200 L HA 0.241 4.572 4.340 -0.016 0.000 0.287 200 L C 0.977 177.185 176.870 -1.103 0.000 1.075 200 L CA 0.346 54.715 54.840 -0.786 0.000 0.839 200 L CB -0.243 41.523 42.059 -0.490 0.000 1.219 200 L HN 0.826 nan 8.230 nan 0.000 0.434 201 H N 5.003 123.611 119.070 -0.770 0.000 2.321 201 H HA -0.018 4.529 4.556 -0.015 0.000 0.300 201 H C -0.105 174.905 175.328 -0.529 0.000 1.087 201 H CA 1.900 57.626 56.048 -0.536 0.000 1.319 201 H CB 0.151 29.668 29.762 -0.408 0.000 1.379 201 H HN 0.583 nan 8.280 nan 0.000 0.501 202 F N -3.212 116.480 119.950 -0.430 0.000 2.773 202 F HA 0.515 5.034 4.527 -0.013 0.000 0.314 202 F C 0.367 175.993 175.800 -0.291 0.000 1.160 202 F CA -0.427 57.347 58.000 -0.377 0.000 0.920 202 F CB 0.824 39.534 39.000 -0.483 0.000 1.323 202 F HN 0.322 nan 8.300 nan 0.000 0.457 203 G N 0.780 109.658 108.800 0.129 0.000 2.512 203 G HA2 0.110 4.061 3.960 -0.016 0.000 0.210 203 G HA3 0.110 4.061 3.960 -0.016 0.000 0.210 203 G C -1.213 173.702 174.900 0.026 0.000 1.295 203 G CA -0.436 44.722 45.100 0.096 0.000 0.934 203 G HN 0.883 nan 8.290 nan 0.000 0.554 204 E N 1.372 121.608 120.200 0.060 0.000 2.374 204 E HA 0.475 4.815 4.350 -0.016 0.000 0.260 204 E C -1.934 174.638 176.600 -0.046 0.000 1.101 204 E CA -1.334 55.115 56.400 0.083 0.000 0.907 204 E CB 0.273 30.105 29.700 0.220 0.000 1.014 204 E HN 0.279 nan 8.360 nan 0.000 0.427 205 P HA 0.086 nan 4.420 nan 0.000 0.271 205 P C -0.527 176.517 177.300 -0.426 0.000 1.244 205 P CA 0.017 62.873 63.100 -0.406 0.000 0.793 205 P CB 0.514 31.809 31.700 -0.676 0.000 0.984 206 K N 0.668 120.875 120.400 -0.322 0.000 2.426 206 K HA 0.455 4.766 4.320 -0.016 0.000 0.254 206 K C -1.042 175.427 176.600 -0.218 0.000 0.936 206 K CA -0.361 55.791 56.287 -0.224 0.000 0.801 206 K CB 0.849 33.295 32.500 -0.091 0.000 1.139 206 K HN 0.287 nan 8.250 nan 0.000 0.424 207 S N 2.943 118.369 115.700 -0.457 0.000 2.525 207 S HA 0.510 4.970 4.470 -0.016 0.000 0.290 207 S C -1.447 172.818 174.600 -0.558 0.000 1.152 207 S CA -0.582 57.334 58.200 -0.474 0.000 1.072 207 S CB 0.433 63.233 63.200 -0.668 0.000 1.027 207 S HN 0.459 nan 8.310 nan 0.000 0.500 208 W N 1.664 122.682 121.300 -0.469 0.000 2.844 208 W HA 0.580 5.230 4.660 -0.017 0.000 0.340 208 W C -1.189 175.084 176.519 -0.410 0.000 1.093 208 W CA -0.660 56.510 57.345 -0.290 0.000 1.212 208 W CB 0.747 30.179 29.460 -0.045 0.000 1.422 208 W HN 0.546 nan 8.180 nan 0.000 0.515 209 Y N 1.249 121.672 120.300 0.204 0.000 2.468 209 Y HA 0.640 5.181 4.550 -0.015 0.000 0.342 209 Y C 0.326 176.460 175.900 0.389 0.000 1.021 209 Y CA -0.958 57.327 58.100 0.308 0.000 1.079 209 Y CB 2.455 41.047 38.460 0.219 0.000 1.226 209 Y HN 0.243 nan 8.280 nan 0.000 0.460 210 S N 1.278 117.413 115.700 0.726 0.000 2.540 210 S HA 0.740 5.201 4.470 -0.016 0.000 0.275 210 S C -1.828 173.156 174.600 0.639 0.000 1.123 210 S CA -0.599 57.994 58.200 0.655 0.000 0.907 210 S CB 1.127 64.585 63.200 0.429 0.000 1.081 210 S HN 0.387 nan 8.310 nan 0.000 0.476 211 V N 5.527 125.777 119.914 0.559 0.000 2.417 211 V HA 0.479 4.590 4.120 -0.016 0.000 0.291 211 V C -2.316 173.937 176.094 0.264 0.000 1.024 211 V CA -2.070 60.444 62.300 0.356 0.000 0.861 211 V CB 1.585 33.514 31.823 0.176 0.000 0.985 211 V HN 0.732 nan 8.190 nan 0.000 0.436 212 P HA 0.086 nan 4.420 nan 0.000 0.264 212 P C -2.051 175.291 177.300 0.071 0.000 1.183 212 P CA -0.781 62.410 63.100 0.151 0.000 0.763 212 P CB 0.155 31.974 31.700 0.199 0.000 0.807 213 P HA -0.239 nan 4.420 nan 0.000 0.218 213 P C 0.975 178.109 177.300 -0.277 0.000 1.152 213 P CA 1.681 64.733 63.100 -0.080 0.000 0.857 213 P CB -0.198 31.516 31.700 0.024 0.000 0.787 214 E N -2.157 117.910 120.200 -0.222 0.000 2.265 214 E HA -0.180 4.160 4.350 -0.016 0.000 0.196 214 E C 1.243 177.657 176.600 -0.311 0.000 0.996 214 E CA 0.829 57.085 56.400 -0.240 0.000 0.832 214 E CB -0.393 29.104 29.700 -0.338 0.000 0.756 214 E HN 0.530 nan 8.360 nan 0.000 0.491 215 H N -1.388 117.710 119.070 0.046 0.000 2.755 215 H HA 0.206 4.752 4.556 -0.016 0.000 0.273 215 H C 1.918 177.270 175.328 0.039 0.000 1.055 215 H CA 0.522 56.600 56.048 0.051 0.000 1.191 215 H CB 0.542 30.329 29.762 0.043 0.000 1.536 215 H HN 0.213 nan 8.280 nan 0.000 0.529 216 G N 1.610 110.487 108.800 0.127 0.000 2.469 216 G HA2 -0.317 3.634 3.960 -0.016 0.000 0.219 216 G HA3 -0.317 3.634 3.960 -0.016 0.000 0.219 216 G C 1.864 176.853 174.900 0.148 0.000 1.150 216 G CA 0.797 45.943 45.100 0.076 0.000 0.763 216 G HN 0.185 nan 8.290 nan 0.000 0.561 217 K N 0.165 120.731 120.400 0.278 0.000 2.209 217 K HA 0.052 4.362 4.320 -0.016 0.000 0.204 217 K C 2.419 179.069 176.600 0.084 0.000 1.048 217 K CA 0.800 57.218 56.287 0.219 0.000 0.940 217 K CB -0.219 32.402 32.500 0.201 0.000 0.729 217 K HN 0.339 nan 8.250 nan 0.000 0.451 218 R N -0.024 120.517 120.500 0.068 0.000 2.090 218 R HA -0.001 4.330 4.340 -0.016 0.000 0.228 218 R C 2.112 178.366 176.300 -0.076 0.000 1.110 218 R CA 0.874 56.985 56.100 0.019 0.000 0.973 218 R CB -0.247 30.093 30.300 0.066 0.000 0.869 218 R HN 0.212 nan 8.270 nan 0.000 0.440 219 L N 1.164 122.291 121.223 -0.160 0.000 2.012 219 L HA -0.203 4.128 4.340 -0.016 0.000 0.210 219 L C 1.861 178.534 176.870 -0.328 0.000 1.073 219 L CA 1.878 56.513 54.840 -0.341 0.000 0.748 219 L CB -0.358 41.342 42.059 -0.598 0.000 0.891 219 L HN 0.358 nan 8.230 nan 0.000 0.431 220 E N -0.486 119.546 120.200 -0.281 0.000 2.070 220 E HA -0.278 4.063 4.350 -0.016 0.000 0.197 220 E C 2.226 178.787 176.600 -0.066 0.000 1.004 220 E CA 1.296 57.592 56.400 -0.174 0.000 0.805 220 E CB -0.124 29.557 29.700 -0.033 0.000 0.744 220 E HN 0.467 nan 8.360 nan 0.000 0.451 221 R N 0.324 120.797 120.500 -0.044 0.000 2.083 221 R HA -0.182 4.148 4.340 -0.016 0.000 0.237 221 R C 2.547 178.801 176.300 -0.076 0.000 1.137 221 R CA 1.122 57.202 56.100 -0.034 0.000 0.951 221 R CB -0.494 29.789 30.300 -0.028 0.000 0.851 221 R HN 0.144 nan 8.270 nan 0.000 0.434 222 L N 0.689 121.843 121.223 -0.116 0.000 1.994 222 L HA -0.138 4.193 4.340 -0.016 0.000 0.208 222 L C 2.314 179.152 176.870 -0.055 0.000 1.071 222 L CA 2.115 56.849 54.840 -0.177 0.000 0.745 222 L CB -0.643 41.309 42.059 -0.177 0.000 0.892 222 L HN 0.135 nan 8.230 nan 0.000 0.431 223 A N -0.807 122.052 122.820 0.064 0.000 1.902 223 A HA -0.253 4.057 4.320 -0.016 0.000 0.217 223 A C 2.331 180.253 177.584 0.563 0.000 1.181 223 A CA 2.008 54.264 52.037 0.365 0.000 0.623 223 A CB -0.587 18.523 19.000 0.185 0.000 0.818 223 A HN 0.434 nan 8.150 nan 0.000 0.443 224 K N -0.463 120.159 120.400 0.370 0.000 2.063 224 K HA -0.094 4.216 4.320 -0.016 0.000 0.208 224 K C 1.962 178.619 176.600 0.096 0.000 1.048 224 K CA 1.393 57.878 56.287 0.330 0.000 0.928 224 K CB -0.610 32.011 32.500 0.202 0.000 0.713 224 K HN 0.463 nan 8.250 nan 0.000 0.442 225 G N -0.973 107.786 108.800 -0.068 0.000 2.422 225 G HA2 -0.197 3.754 3.960 -0.016 0.000 0.218 225 G HA3 -0.197 3.754 3.960 -0.016 0.000 0.218 225 G C 1.298 175.971 174.900 -0.379 0.000 1.140 225 G CA 0.506 45.442 45.100 -0.273 0.000 0.775 225 G HN 0.238 nan 8.290 nan 0.000 0.545 226 F N -0.779 119.048 119.950 -0.206 0.000 2.335 226 F HA 0.309 4.827 4.527 -0.016 0.000 0.296 226 F C 0.497 175.877 175.800 -0.698 0.000 1.091 226 F CA 0.041 57.751 58.000 -0.483 0.000 1.399 226 F CB 0.315 38.930 39.000 -0.642 0.000 1.067 226 F HN -0.041 nan 8.300 nan 0.000 0.520 227 F N 0.256 120.228 119.950 0.037 0.000 2.389 227 F HA 0.342 4.860 4.527 -0.015 0.000 0.327 227 F C -2.083 173.570 175.800 -0.245 0.000 1.204 227 F CA -2.377 55.525 58.000 -0.165 0.000 1.209 227 F CB 0.076 38.842 39.000 -0.390 0.000 1.460 227 F HN -0.201 nan 8.300 nan 0.000 0.537 228 P HA -0.044 nan 4.420 nan 0.000 0.219 228 P C 1.901 179.173 177.300 -0.047 0.000 1.150 228 P CA 1.022 64.097 63.100 -0.042 0.000 0.814 228 P CB 0.342 32.014 31.700 -0.045 0.000 0.787 229 G N -0.434 108.341 108.800 -0.042 0.000 2.402 229 G HA2 -0.218 3.733 3.960 -0.016 0.000 0.216 229 G HA3 -0.218 3.733 3.960 -0.016 0.000 0.216 229 G C 1.737 176.597 174.900 -0.067 0.000 1.162 229 G CA 0.762 45.844 45.100 -0.030 0.000 0.777 229 G HN 0.181 nan 8.290 nan 0.000 0.539 230 S N 0.854 116.450 115.700 -0.173 0.000 2.382 230 S HA -0.002 4.458 4.470 -0.016 0.000 0.228 230 S C 2.723 177.143 174.600 -0.299 0.000 1.027 230 S CA 1.172 59.166 58.200 -0.343 0.000 0.991 230 S CB -0.285 62.411 63.200 -0.841 0.000 0.823 230 S HN 0.565 nan 8.310 nan 0.000 0.469 231 A N 1.561 124.218 122.820 -0.272 0.000 2.014 231 A HA -0.156 4.155 4.320 -0.016 0.000 0.218 231 A C 2.071 179.702 177.584 0.079 0.000 1.163 231 A CA 1.443 53.517 52.037 0.061 0.000 0.652 231 A CB -0.544 18.534 19.000 0.129 0.000 0.808 231 A HN 0.724 nan 8.150 nan 0.000 0.449 232 Q N -0.188 119.628 119.800 0.027 0.000 2.187 232 Q HA -0.062 4.268 4.340 -0.016 0.000 0.199 232 Q C 1.646 177.678 176.000 0.054 0.000 0.957 232 Q CA 1.765 57.591 55.803 0.039 0.000 0.857 232 Q CB -0.442 28.309 28.738 0.021 0.000 0.929 232 Q HN 0.561 nan 8.270 nan 0.000 0.453 233 S N -1.348 114.387 115.700 0.058 0.000 2.556 233 S HA 0.253 4.713 4.470 -0.016 0.000 0.216 233 S C 0.226 174.899 174.600 0.122 0.000 0.970 233 S CA -0.346 57.901 58.200 0.079 0.000 0.912 233 S CB 0.452 63.695 63.200 0.071 0.000 0.790 233 S HN 0.437 nan 8.310 nan 0.000 0.504 234 C N 1.439 120.824 119.300 0.141 0.000 2.752 234 C HA 0.435 4.886 4.460 -0.016 0.000 0.360 234 C C 1.126 176.211 174.990 0.157 0.000 1.081 234 C CA -0.535 58.580 59.018 0.161 0.000 1.272 234 C CB 1.031 28.887 27.740 0.195 0.000 1.754 234 C HN 0.560 nan 8.230 nan 0.000 0.483 235 E N 2.769 123.041 120.200 0.119 0.000 2.209 235 E HA -0.094 4.247 4.350 -0.016 0.000 0.196 235 E C 0.953 177.610 176.600 0.095 0.000 0.993 235 E CA 1.295 57.758 56.400 0.105 0.000 0.819 235 E CB 0.180 29.930 29.700 0.082 0.000 0.745 235 E HN 0.704 nan 8.360 nan 0.000 0.477 236 A N 0.523 123.381 122.820 0.063 0.000 3.410 236 A HA 0.231 4.542 4.320 -0.016 0.000 0.276 236 A C 0.457 177.949 177.584 -0.154 0.000 0.995 236 A CA -0.591 51.438 52.037 -0.013 0.000 0.934 236 A CB -0.723 18.296 19.000 0.031 0.000 1.191 236 A HN 0.310 nan 8.150 nan 0.000 0.511 237 F N -0.535 119.295 119.950 -0.200 0.000 2.269 237 F HA -0.059 4.459 4.527 -0.016 0.000 0.301 237 F C 1.140 176.724 175.800 -0.360 0.000 1.082 237 F CA 1.188 58.906 58.000 -0.470 0.000 1.360 237 F CB -0.575 38.280 39.000 -0.241 0.000 1.041 237 F HN 0.289 nan 8.300 nan 0.000 0.512 238 L N 0.478 121.257 121.223 -0.741 0.000 2.265 238 L HA -0.112 4.219 4.340 -0.016 0.000 0.215 238 L C 2.543 179.386 176.870 -0.045 0.000 1.117 238 L CA 0.986 55.620 54.840 -0.343 0.000 0.782 238 L CB -0.669 41.249 42.059 -0.235 0.000 0.914 238 L HN 0.167 nan 8.230 nan 0.000 0.441 239 R N -0.749 119.708 120.500 -0.072 0.000 2.237 239 R HA -0.123 4.207 4.340 -0.016 0.000 0.219 239 R C 1.763 178.141 176.300 0.129 0.000 1.080 239 R CA 0.830 56.958 56.100 0.046 0.000 0.995 239 R CB -0.401 29.932 30.300 0.054 0.000 0.875 239 R HN 0.597 nan 8.270 nan 0.000 0.462 240 H N 0.625 119.741 119.070 0.075 0.000 2.545 240 H HA 0.034 4.581 4.556 -0.016 0.000 0.282 240 H C 0.169 175.515 175.328 0.032 0.000 1.020 240 H CA 0.037 56.119 56.048 0.057 0.000 1.243 240 H CB 0.120 29.922 29.762 0.067 0.000 1.377 240 H HN -0.018 nan 8.280 nan 0.000 0.581 241 K N -0.442 120.048 120.400 0.149 0.000 3.150 241 K HA -0.230 4.080 4.320 -0.016 0.000 0.267 241 K C 0.075 176.724 176.600 0.081 0.000 1.028 241 K CA 0.552 56.895 56.287 0.094 0.000 0.753 241 K CB -1.046 31.457 32.500 0.006 0.000 1.288 241 K HN 0.445 nan 8.250 nan 0.000 0.473 242 M N -0.851 118.793 119.600 0.074 0.000 2.300 242 M HA 0.022 4.493 4.480 -0.016 0.000 0.313 242 M C -0.150 176.152 176.300 0.003 0.000 0.988 242 M CA 0.241 55.539 55.300 -0.004 0.000 1.012 242 M CB 1.298 33.843 32.600 -0.093 0.000 1.586 242 M HN 0.000 nan 8.290 nan 0.000 0.562 243 T N 2.376 116.970 114.554 0.067 0.000 2.758 243 T HA 0.602 4.943 4.350 -0.016 0.000 0.285 243 T C -0.440 174.435 174.700 0.291 0.000 0.981 243 T CA -0.267 61.887 62.100 0.091 0.000 0.965 243 T CB 1.229 70.103 68.868 0.011 0.000 0.927 243 T HN 0.099 nan 8.240 nan 0.000 0.448 244 L N 4.497 125.937 121.223 0.361 0.000 2.322 244 L HA 0.675 5.005 4.340 -0.016 0.000 0.281 244 L C -0.538 176.696 176.870 0.607 0.000 1.014 244 L CA -0.918 54.234 54.840 0.519 0.000 0.815 244 L CB 1.516 43.847 42.059 0.453 0.000 1.247 244 L HN 0.521 nan 8.230 nan 0.000 0.421 245 I N 1.820 122.796 120.570 0.675 0.000 2.512 245 I HA 0.212 4.373 4.170 -0.016 0.000 0.287 245 I C 0.156 176.257 176.117 -0.025 0.000 1.069 245 I CA -0.428 61.031 61.300 0.266 0.000 1.056 245 I CB 2.382 40.365 38.000 -0.029 0.000 1.229 245 I HN 0.644 nan 8.210 nan 0.000 0.429 246 S N 6.633 122.001 115.700 -0.553 0.000 2.585 246 S HA 0.330 4.790 4.470 -0.016 0.000 0.273 246 S C -1.551 172.515 174.600 -0.889 0.000 1.339 246 S CA -0.888 56.461 58.200 -1.419 0.000 1.028 246 S CB 0.920 63.380 63.200 -1.234 0.000 0.906 246 S HN 0.495 nan 8.310 nan 0.000 0.528 247 P HA -0.108 nan 4.420 nan 0.000 0.218 247 P C 1.559 178.649 177.300 -0.349 0.000 1.148 247 P CA 0.982 63.640 63.100 -0.736 0.000 0.822 247 P CB -0.081 31.450 31.700 -0.282 0.000 0.784 248 L N -1.280 119.760 121.223 -0.305 0.000 2.046 248 L HA -0.117 4.213 4.340 -0.016 0.000 0.208 248 L C 2.968 179.764 176.870 -0.123 0.000 1.077 248 L CA 1.506 56.260 54.840 -0.144 0.000 0.747 248 L CB -0.725 41.253 42.059 -0.135 0.000 0.896 248 L HN -0.028 nan 8.230 nan 0.000 0.432 249 M N -0.256 119.232 119.600 -0.188 0.000 2.132 249 M HA -0.191 4.280 4.480 -0.016 0.000 0.263 249 M C 2.208 178.518 176.300 0.017 0.000 1.065 249 M CA 1.715 56.980 55.300 -0.058 0.000 1.122 249 M CB -0.034 32.481 32.600 -0.142 0.000 1.365 249 M HN 0.120 nan 8.290 nan 0.000 0.411 250 L N 0.309 121.426 121.223 -0.176 0.000 2.042 250 L HA -0.255 4.075 4.340 -0.016 0.000 0.210 250 L C 2.657 179.562 176.870 0.058 0.000 1.076 250 L CA 1.786 56.533 54.840 -0.154 0.000 0.749 250 L CB -0.937 40.818 42.059 -0.506 0.000 0.893 250 L HN 0.419 nan 8.230 nan 0.000 0.432 251 K N 0.813 121.278 120.400 0.109 0.000 2.025 251 K HA -0.240 4.071 4.320 -0.016 0.000 0.207 251 K C 2.259 178.884 176.600 0.041 0.000 1.049 251 K CA 1.507 57.891 56.287 0.162 0.000 0.933 251 K CB -0.010 32.601 32.500 0.185 0.000 0.714 251 K HN 0.081 nan 8.250 nan 0.000 0.438 252 K N -0.309 120.078 120.400 -0.022 0.000 2.074 252 K HA -0.199 4.112 4.320 -0.016 0.000 0.209 252 K C 1.309 177.737 176.600 -0.286 0.000 1.048 252 K CA 1.781 57.964 56.287 -0.173 0.000 0.926 252 K CB -0.148 32.203 32.500 -0.247 0.000 0.713 252 K HN 0.245 nan 8.250 nan 0.000 0.444 253 Y N -0.269 120.025 120.300 -0.010 0.000 2.461 253 Y HA 0.192 4.732 4.550 -0.016 0.000 0.277 253 Y C 1.096 176.983 175.900 -0.023 0.000 1.182 253 Y CA 0.354 58.446 58.100 -0.012 0.000 1.276 253 Y CB 0.797 39.258 38.460 0.002 0.000 1.087 253 Y HN 0.359 nan 8.280 nan 0.000 0.519 254 G N 1.274 110.113 108.800 0.066 0.000 2.221 254 G HA2 -0.317 3.634 3.960 -0.016 0.000 0.265 254 G HA3 -0.317 3.634 3.960 -0.016 0.000 0.265 254 G C -0.127 174.784 174.900 0.019 0.000 1.041 254 G CA 0.013 45.132 45.100 0.032 0.000 0.807 254 G HN 0.361 nan 8.290 nan 0.000 0.502 255 I N 1.318 121.917 120.570 0.049 0.000 2.312 255 I HA 0.297 4.457 4.170 -0.016 0.000 0.291 255 I C -1.846 174.327 176.117 0.093 0.000 1.031 255 I CA -2.373 58.932 61.300 0.008 0.000 1.293 255 I CB 1.401 39.371 38.000 -0.051 0.000 1.403 255 I HN -0.122 nan 8.210 nan 0.000 0.484 256 P HA 0.194 nan 4.420 nan 0.000 0.271 256 P C -0.989 176.440 177.300 0.215 0.000 1.220 256 P CA 0.116 63.210 63.100 -0.010 0.000 0.768 256 P CB 0.310 31.856 31.700 -0.257 0.000 0.848 257 F N 0.077 120.069 119.950 0.069 0.000 2.741 257 F HA 0.794 5.311 4.527 -0.016 0.000 0.313 257 F C -1.601 174.319 175.800 0.201 0.000 1.153 257 F CA -1.031 57.074 58.000 0.175 0.000 0.931 257 F CB 1.480 40.622 39.000 0.236 0.000 1.335 257 F HN 0.105 nan 8.300 nan 0.000 0.460 258 D N 0.316 120.899 120.400 0.305 0.000 2.559 258 D HA 0.497 5.127 4.640 -0.016 0.000 0.250 258 D C -1.819 174.728 176.300 0.411 0.000 1.135 258 D CA -0.545 53.543 54.000 0.147 0.000 0.955 258 D CB 2.687 43.544 40.800 0.094 0.000 1.442 258 D HN 0.831 nan 8.370 nan 0.000 0.471 259 K N -0.372 120.189 120.400 0.268 0.000 2.443 259 K HA 0.818 5.129 4.320 -0.016 0.000 0.251 259 K C -1.538 175.075 176.600 0.022 0.000 0.972 259 K CA -0.984 55.422 56.287 0.199 0.000 0.833 259 K CB 2.617 35.283 32.500 0.277 0.000 1.317 259 K HN 0.163 nan 8.250 nan 0.000 0.441 260 V N 0.458 120.327 119.914 -0.076 0.000 3.077 260 V HA 0.415 4.526 4.120 -0.016 0.000 0.299 260 V C -1.751 174.230 176.094 -0.188 0.000 1.276 260 V CA -0.273 61.948 62.300 -0.132 0.000 0.993 260 V CB 2.721 34.487 31.823 -0.095 0.000 1.076 260 V HN 0.983 nan 8.190 nan 0.000 0.434 261 T N 5.125 119.534 114.554 -0.242 0.000 2.779 261 T HA 0.407 4.748 4.350 -0.016 0.000 0.280 261 T C -0.667 173.948 174.700 -0.142 0.000 0.987 261 T CA -0.129 61.834 62.100 -0.228 0.000 0.966 261 T CB 1.241 69.903 68.868 -0.343 0.000 0.933 261 T HN 0.787 nan 8.240 nan 0.000 0.442 262 Q N 3.323 123.083 119.800 -0.065 0.000 2.274 262 Q HA 0.236 4.566 4.340 -0.016 0.000 0.256 262 Q C -0.474 175.443 176.000 -0.137 0.000 0.927 262 Q CA -0.486 55.266 55.803 -0.086 0.000 0.939 262 Q CB 0.728 29.479 28.738 0.021 0.000 1.201 262 Q HN 0.562 nan 8.270 nan 0.000 0.426 263 E N 1.732 121.847 120.200 -0.143 0.000 2.232 263 E HA 0.443 4.784 4.350 -0.016 0.000 0.265 263 E C -0.713 175.777 176.600 -0.183 0.000 1.001 263 E CA -0.777 55.538 56.400 -0.143 0.000 0.870 263 E CB 1.243 30.889 29.700 -0.090 0.000 1.175 263 E HN 0.769 nan 8.360 nan 0.000 0.407 264 A N 0.170 122.886 122.820 -0.172 0.000 2.567 264 A HA 0.347 4.658 4.320 -0.016 0.000 0.240 264 A C 1.164 178.615 177.584 -0.221 0.000 1.053 264 A CA 1.075 52.976 52.037 -0.227 0.000 0.755 264 A CB -0.678 18.247 19.000 -0.125 0.000 0.978 264 A HN 0.845 nan 8.150 nan 0.000 0.507 265 G N 1.604 110.169 108.800 -0.392 0.000 2.157 265 G HA2 -0.176 3.775 3.960 -0.016 0.000 0.239 265 G HA3 -0.176 3.775 3.960 -0.016 0.000 0.239 265 G C -0.133 174.682 174.900 -0.141 0.000 0.982 265 G CA 0.473 45.456 45.100 -0.194 0.000 0.650 265 G HN 0.914 nan 8.290 nan 0.000 0.527 266 E N -0.771 119.231 120.200 -0.331 0.000 2.227 266 E HA 0.676 5.017 4.350 -0.016 0.000 0.268 266 E C -0.788 175.680 176.600 -0.220 0.000 0.907 266 E CA -0.931 55.363 56.400 -0.176 0.000 0.786 266 E CB 1.356 30.976 29.700 -0.133 0.000 1.191 266 E HN 0.124 nan 8.360 nan 0.000 0.411 267 F N 1.603 121.602 119.950 0.082 0.000 2.399 267 F HA 0.381 4.898 4.527 -0.016 0.000 0.334 267 F C 0.283 176.074 175.800 -0.015 0.000 1.097 267 F CA -0.751 57.340 58.000 0.152 0.000 1.076 267 F CB 0.971 40.141 39.000 0.283 0.000 1.162 267 F HN 0.125 nan 8.300 nan 0.000 0.495 268 M N 4.489 124.148 119.600 0.098 0.000 2.383 268 M HA 0.452 4.923 4.480 -0.016 0.000 0.325 268 M C -0.867 175.386 176.300 -0.079 0.000 1.092 268 M CA -0.703 54.470 55.300 -0.212 0.000 0.961 268 M CB 1.933 34.006 32.600 -0.878 0.000 1.672 268 M HN 0.279 nan 8.290 nan 0.000 0.438 269 I N 2.347 122.856 120.570 -0.103 0.000 2.406 269 I HA 0.398 4.558 4.170 -0.016 0.000 0.290 269 I C 0.459 176.370 176.117 -0.343 0.000 0.999 269 I CA -0.390 60.826 61.300 -0.141 0.000 1.124 269 I CB 1.719 39.632 38.000 -0.144 0.000 1.289 269 I HN 0.686 nan 8.210 nan 0.000 0.441 270 T N 3.198 117.527 114.554 -0.375 0.000 2.895 270 T HA 0.731 5.072 4.350 -0.016 0.000 0.283 270 T C -0.629 173.767 174.700 -0.505 0.000 1.014 270 T CA -0.374 61.510 62.100 -0.360 0.000 1.037 270 T CB 1.370 69.974 68.868 -0.440 0.000 1.006 270 T HN 0.147 nan 8.240 nan 0.000 0.468 271 F N 1.428 121.248 119.950 -0.216 0.000 2.523 271 F HA 0.552 5.070 4.527 -0.015 0.000 0.329 271 F C -2.198 173.269 175.800 -0.555 0.000 1.061 271 F CA -2.778 54.946 58.000 -0.460 0.000 0.967 271 F CB 1.274 40.125 39.000 -0.249 0.000 1.218 271 F HN 0.378 nan 8.300 nan 0.000 0.480 272 P HA -0.118 nan 4.420 nan 0.000 0.258 272 P C -0.508 176.598 177.300 -0.323 0.000 1.172 272 P CA 0.959 63.677 63.100 -0.638 0.000 0.762 272 P CB -0.180 30.796 31.700 -1.208 0.000 0.764 273 Y N 1.788 121.949 120.300 -0.233 0.000 4.490 273 Y HA -0.224 4.317 4.550 -0.016 0.000 0.233 273 Y C 0.598 176.428 175.900 -0.116 0.000 1.101 273 Y CA 1.218 59.242 58.100 -0.126 0.000 2.010 273 Y CB -1.694 36.832 38.460 0.109 0.000 1.622 273 Y HN 0.473 nan 8.280 nan 0.000 0.675 274 G N 1.245 109.972 108.800 -0.122 0.000 2.391 274 G HA2 0.358 4.308 3.960 -0.016 0.000 0.305 274 G HA3 0.358 4.308 3.960 -0.016 0.000 0.305 274 G C -0.682 174.246 174.900 0.047 0.000 1.072 274 G CA -0.346 44.757 45.100 0.005 0.000 1.016 274 G HN 0.336 nan 8.290 nan 0.000 0.418 275 Y N 3.572 123.903 120.300 0.051 0.000 2.442 275 Y HA 0.226 4.767 4.550 -0.016 0.000 0.330 275 Y C 1.317 177.506 175.900 0.482 0.000 1.129 275 Y CA 0.385 58.584 58.100 0.164 0.000 1.365 275 Y CB 0.622 39.152 38.460 0.116 0.000 1.233 275 Y HN 0.664 nan 8.280 nan 0.000 0.529 276 H N 0.966 120.273 119.070 0.396 0.000 3.016 276 H HA 0.914 5.460 4.556 -0.016 0.000 0.362 276 H C -1.644 173.558 175.328 -0.211 0.000 1.233 276 H CA -1.339 54.820 56.048 0.185 0.000 1.124 276 H CB 1.316 31.278 29.762 0.334 0.000 1.850 276 H HN 0.672 nan 8.280 nan 0.000 0.549 277 A N 0.326 122.832 122.820 -0.523 0.000 2.599 277 A HA 0.887 5.197 4.320 -0.016 0.000 0.290 277 A C -0.477 176.420 177.584 -1.145 0.000 1.101 277 A CA -0.259 51.208 52.037 -0.950 0.000 0.674 277 A CB 1.747 19.714 19.000 -1.721 0.000 1.277 277 A HN 1.473 nan 8.150 nan 0.000 0.419 278 G N -1.474 106.271 108.800 -1.758 0.000 2.325 278 G HA2 0.703 4.654 3.960 -0.016 0.000 0.295 278 G HA3 0.703 4.654 3.960 -0.016 0.000 0.295 278 G C -1.343 172.872 174.900 -1.142 0.000 1.274 278 G CA 0.245 44.500 45.100 -1.408 0.000 0.857 278 G HN 2.163 nan 8.290 nan 0.000 0.499 279 F N -1.305 118.131 119.950 -0.857 0.000 2.693 279 F HA 0.733 5.250 4.527 -0.016 0.000 0.309 279 F C -1.077 174.541 175.800 -0.304 0.000 1.129 279 F CA -1.585 56.013 58.000 -0.671 0.000 0.948 279 F CB 1.151 39.421 39.000 -1.216 0.000 1.315 279 F HN 0.379 nan 8.300 nan 0.000 0.447 280 N N 0.931 119.616 118.700 -0.025 0.000 2.498 280 N HA 0.175 4.906 4.740 -0.016 0.000 0.287 280 N C 0.103 175.882 175.510 0.449 0.000 1.097 280 N CA -0.402 52.712 53.050 0.106 0.000 0.973 280 N CB 1.026 39.526 38.487 0.022 0.000 1.153 280 N HN 0.748 nan 8.380 nan 0.000 0.472 281 H N 0.243 119.469 119.070 0.259 0.000 2.512 281 H HA 0.239 4.786 4.556 -0.015 0.000 0.279 281 H C 1.286 176.895 175.328 0.468 0.000 0.999 281 H CA 0.572 56.885 56.048 0.442 0.000 1.283 281 H CB 0.319 30.241 29.762 0.266 0.000 1.421 281 H HN 0.759 nan 8.280 nan 0.000 0.554 282 G N -1.361 107.730 108.800 0.484 0.000 2.341 282 G HA2 0.167 4.117 3.960 -0.016 0.000 0.299 282 G HA3 0.167 4.117 3.960 -0.016 0.000 0.299 282 G C -1.520 173.610 174.900 0.383 0.000 1.274 282 G CA -0.930 44.428 45.100 0.431 0.000 0.853 282 G HN 0.069 nan 8.290 nan 0.000 0.493 283 F N 2.868 122.977 119.950 0.264 0.000 2.571 283 F HA 0.487 5.003 4.527 -0.018 0.000 0.384 283 F C 0.329 176.297 175.800 0.280 0.000 1.058 283 F CA -0.314 57.866 58.000 0.301 0.000 1.200 283 F CB -0.004 39.165 39.000 0.282 0.000 1.077 283 F HN 0.814 nan 8.300 nan 0.000 0.558 284 N N 4.515 122.972 118.700 -0.403 0.000 3.106 284 N HA 0.448 5.179 4.740 -0.016 0.000 0.253 284 N C -2.008 173.065 175.510 -0.729 0.000 1.506 284 N CA -0.878 51.839 53.050 -0.555 0.000 0.876 284 N CB 1.414 39.732 38.487 -0.281 0.000 1.452 284 N HN 0.673 nan 8.380 nan 0.000 0.542 285 C N 0.267 118.956 119.300 -1.019 0.000 2.642 285 C HA 0.927 5.377 4.460 -0.016 0.000 0.344 285 C C -1.153 173.427 174.990 -0.684 0.000 1.110 285 C CA -0.006 58.378 59.018 -1.057 0.000 1.298 285 C CB -0.032 26.740 27.740 -1.613 0.000 1.827 285 C HN 0.996 nan 8.230 nan 0.000 0.467 286 A N 4.273 126.862 122.820 -0.384 0.000 2.374 286 A HA 0.859 5.169 4.320 -0.016 0.000 0.317 286 A C -1.020 176.604 177.584 0.068 0.000 1.094 286 A CA -0.392 51.557 52.037 -0.147 0.000 0.765 286 A CB 1.275 20.211 19.000 -0.106 0.000 1.268 286 A HN 0.924 nan 8.150 nan 0.000 0.438 287 E N 0.761 121.078 120.200 0.195 0.000 2.210 287 E HA 0.642 4.983 4.350 -0.016 0.000 0.266 287 E C -0.591 176.187 176.600 0.296 0.000 0.883 287 E CA -0.365 56.225 56.400 0.317 0.000 0.761 287 E CB 1.399 31.419 29.700 0.533 0.000 1.156 287 E HN 0.869 nan 8.360 nan 0.000 0.412 288 S N 2.473 118.356 115.700 0.304 0.000 2.596 288 S HA 0.756 5.217 4.470 -0.016 0.000 0.270 288 S C -0.720 173.978 174.600 0.163 0.000 1.155 288 S CA -0.629 57.715 58.200 0.239 0.000 0.827 288 S CB 2.175 65.500 63.200 0.208 0.000 1.130 288 S HN 0.481 nan 8.310 nan 0.000 0.467 289 T N 0.287 114.898 114.554 0.096 0.000 2.718 289 T HA 0.472 4.813 4.350 -0.016 0.000 0.306 289 T C -1.857 172.856 174.700 0.023 0.000 1.485 289 T CA -0.691 61.412 62.100 0.004 0.000 0.997 289 T CB 1.215 70.051 68.868 -0.052 0.000 1.504 289 T HN 0.702 nan 8.240 nan 0.000 0.497 290 N N 0.421 119.097 118.700 -0.040 0.000 2.485 290 N HA 0.799 5.530 4.740 -0.016 0.000 0.280 290 N C -0.868 174.631 175.510 -0.018 0.000 1.205 290 N CA -0.215 52.788 53.050 -0.078 0.000 0.959 290 N CB 1.296 39.686 38.487 -0.162 0.000 1.206 290 N HN 0.631 nan 8.380 nan 0.000 0.545 291 F N -2.041 117.777 119.950 -0.221 0.000 2.779 291 F HA 0.830 5.348 4.527 -0.015 0.000 0.316 291 F C -1.643 173.944 175.800 -0.354 0.000 1.164 291 F CA -1.230 56.604 58.000 -0.277 0.000 0.924 291 F CB 0.899 39.751 39.000 -0.248 0.000 1.348 291 F HN 0.465 nan 8.300 nan 0.000 0.467 292 A N 0.649 123.349 122.820 -0.199 0.000 2.498 292 A HA 0.896 5.207 4.320 -0.016 0.000 0.298 292 A C -0.648 176.862 177.584 -0.124 0.000 1.075 292 A CA -0.171 51.661 52.037 -0.341 0.000 0.714 292 A CB 1.487 20.131 19.000 -0.593 0.000 1.299 292 A HN 1.464 nan 8.150 nan 0.000 0.407 293 T N -1.865 112.671 114.554 -0.030 0.000 2.858 293 T HA 0.504 4.845 4.350 -0.016 0.000 0.285 293 T C 0.815 175.531 174.700 0.026 0.000 1.052 293 T CA -0.677 61.396 62.100 -0.045 0.000 1.009 293 T CB 1.199 70.005 68.868 -0.105 0.000 1.241 293 T HN 0.548 nan 8.240 nan 0.000 0.542 294 R N -0.333 120.104 120.500 -0.104 0.000 2.096 294 R HA 0.000 4.331 4.340 -0.016 0.000 0.235 294 R C 2.620 178.903 176.300 -0.028 0.000 1.127 294 R CA 1.244 57.243 56.100 -0.169 0.000 0.968 294 R CB -0.274 29.916 30.300 -0.184 0.000 0.861 294 R HN 0.586 nan 8.270 nan 0.000 0.440 295 R N 0.023 120.560 120.500 0.062 0.000 2.152 295 R HA -0.185 4.146 4.340 -0.016 0.000 0.232 295 R C 1.874 178.300 176.300 0.209 0.000 1.117 295 R CA 1.348 57.515 56.100 0.112 0.000 0.981 295 R CB -0.202 30.169 30.300 0.119 0.000 0.870 295 R HN 0.351 nan 8.270 nan 0.000 0.451 296 W N 1.022 122.373 121.300 0.086 0.000 2.402 296 W HA -0.089 4.562 4.660 -0.014 0.000 0.286 296 W C 1.249 177.781 176.519 0.022 0.000 1.221 296 W CA 0.942 58.315 57.345 0.047 0.000 1.257 296 W CB -0.161 29.305 29.460 0.010 0.000 1.120 296 W HN -0.003 nan 8.180 nan 0.000 0.551 297 I N 0.936 121.224 120.570 -0.470 0.000 2.145 297 I HA -0.366 3.794 4.170 -0.016 0.000 0.244 297 I C 2.409 178.088 176.117 -0.729 0.000 1.075 297 I CA 2.139 62.935 61.300 -0.841 0.000 1.332 297 I CB -0.783 36.993 38.000 -0.373 0.000 1.033 297 I HN -0.018 nan 8.210 nan 0.000 0.410 298 E N 0.405 120.351 120.200 -0.424 0.000 2.110 298 E HA -0.218 4.123 4.350 -0.016 0.000 0.193 298 E C 2.027 178.375 176.600 -0.420 0.000 0.988 298 E CA 1.614 57.788 56.400 -0.377 0.000 0.804 298 E CB -0.296 29.208 29.700 -0.326 0.000 0.745 298 E HN 0.493 nan 8.360 nan 0.000 0.458 299 Y N -0.434 119.605 120.300 -0.436 0.000 2.145 299 Y HA -0.085 4.455 4.550 -0.015 0.000 0.286 299 Y C 2.385 178.045 175.900 -0.400 0.000 1.145 299 Y CA 1.414 59.312 58.100 -0.336 0.000 1.148 299 Y CB -0.905 37.437 38.460 -0.197 0.000 0.981 299 Y HN 0.187 nan 8.280 nan 0.000 0.507 300 G N 0.120 108.489 108.800 -0.718 0.000 2.476 300 G HA2 -0.289 3.661 3.960 -0.016 0.000 0.218 300 G HA3 -0.289 3.661 3.960 -0.016 0.000 0.218 300 G C 1.657 176.394 174.900 -0.271 0.000 1.164 300 G CA 1.208 45.931 45.100 -0.628 0.000 0.768 300 G HN 0.320 nan 8.290 nan 0.000 0.560 301 K N -0.039 120.171 120.400 -0.316 0.000 2.209 301 K HA -0.046 4.265 4.320 -0.016 0.000 0.204 301 K C 2.439 179.041 176.600 0.003 0.000 1.048 301 K CA 1.120 57.360 56.287 -0.078 0.000 0.940 301 K CB -0.035 32.395 32.500 -0.117 0.000 0.729 301 K HN 0.414 nan 8.250 nan 0.000 0.451 302 Q N -0.241 119.509 119.800 -0.083 0.000 2.319 302 Q HA 0.191 4.522 4.340 -0.016 0.000 0.209 302 Q C -0.020 175.958 176.000 -0.035 0.000 0.884 302 Q CA -0.332 55.430 55.803 -0.068 0.000 0.938 302 Q CB 0.921 29.567 28.738 -0.154 0.000 1.098 302 Q HN 0.140 nan 8.270 nan 0.000 0.517 303 A N 1.328 124.151 122.820 0.005 0.000 2.567 303 A HA 0.162 4.473 4.320 -0.016 0.000 0.240 303 A C 0.175 177.799 177.584 0.066 0.000 1.053 303 A CA 0.093 52.168 52.037 0.063 0.000 0.755 303 A CB 0.266 19.343 19.000 0.127 0.000 0.978 303 A HN 0.087 nan 8.150 nan 0.000 0.507 304 V N 4.999 124.956 119.914 0.073 0.000 2.383 304 V HA 0.290 4.401 4.120 -0.016 0.000 0.275 304 V C 0.397 176.546 176.094 0.092 0.000 1.036 304 V CA -0.071 62.274 62.300 0.075 0.000 0.889 304 V CB 0.634 32.501 31.823 0.072 0.000 0.985 304 V HN 0.721 nan 8.190 nan 0.000 0.459 305 L N 3.615 124.891 121.223 0.087 0.000 2.365 305 L HA 0.520 4.850 4.340 -0.016 0.000 0.267 305 L C 0.425 177.349 176.870 0.090 0.000 1.033 305 L CA -0.545 54.352 54.840 0.095 0.000 0.802 305 L CB 1.558 43.676 42.059 0.100 0.000 1.267 305 L HN 0.665 nan 8.230 nan 0.000 0.457 306 C N 0.671 120.032 119.300 0.101 0.000 2.653 306 C HA 0.148 4.598 4.460 -0.016 0.000 0.421 306 C C 1.614 176.678 174.990 0.124 0.000 1.334 306 C CA 0.098 59.188 59.018 0.120 0.000 1.885 306 C CB 0.007 27.853 27.740 0.176 0.000 2.645 306 C HN 0.913 nan 8.230 nan 0.000 0.601 307 S N 2.120 117.898 115.700 0.130 0.000 2.540 307 S HA 0.013 4.474 4.470 -0.016 0.000 0.222 307 S C 1.074 175.743 174.600 0.114 0.000 1.008 307 S CA 0.438 58.703 58.200 0.108 0.000 0.939 307 S CB -0.577 62.677 63.200 0.090 0.000 0.865 307 S HN 1.064 nan 8.310 nan 0.000 0.499 308 C N 0.537 119.929 119.300 0.153 0.000 2.912 308 C HA 0.520 4.971 4.460 -0.016 0.000 0.274 308 C C 0.870 175.919 174.990 0.099 0.000 1.248 308 C CA -0.759 58.338 59.018 0.131 0.000 1.694 308 C CB -1.204 26.634 27.740 0.165 0.000 2.024 308 C HN 0.494 nan 8.230 nan 0.000 0.605 309 R N 0.568 121.134 120.500 0.111 0.000 2.711 309 R HA 0.573 4.903 4.340 -0.016 0.000 0.284 309 R C 1.046 177.390 176.300 0.073 0.000 0.968 309 R CA 0.471 56.615 56.100 0.074 0.000 0.924 309 R CB 1.354 31.693 30.300 0.065 0.000 1.162 309 R HN 0.197 nan 8.270 nan 0.000 0.465 310 K N 1.541 121.975 120.400 0.057 0.000 2.166 310 K HA -0.034 4.276 4.320 -0.016 0.000 0.201 310 K C 1.050 177.684 176.600 0.057 0.000 1.052 310 K CA 1.516 57.836 56.287 0.055 0.000 0.969 310 K CB -0.362 nan 32.500 nan 0.000 0.761 310 K HN 0.726 nan 8.250 nan 0.000 0.459 311 D N 0.500 120.932 120.400 0.053 0.000 2.346 311 D HA 0.069 4.699 4.640 -0.016 0.000 0.248 311 D C 0.003 176.342 176.300 0.065 0.000 1.173 311 D CA -0.050 53.982 54.000 0.054 0.000 0.878 311 D CB -0.216 40.612 40.800 0.046 0.000 0.919 311 D HN 0.231 nan 8.370 nan 0.000 0.513 312 M N 0.209 119.854 119.600 0.075 0.000 2.247 312 M HA 0.181 4.652 4.480 -0.016 0.000 0.326 312 M C 0.064 176.413 176.300 0.083 0.000 1.134 312 M CA -0.856 54.497 55.300 0.087 0.000 1.136 312 M CB 1.192 33.855 32.600 0.104 0.000 1.454 312 M HN -0.312 nan 8.290 nan 0.000 0.467 313 V N 3.297 123.262 119.914 0.085 0.000 2.455 313 V HA 0.239 4.349 4.120 -0.016 0.000 0.273 313 V C 0.446 176.600 176.094 0.099 0.000 1.045 313 V CA -0.253 62.096 62.300 0.082 0.000 0.976 313 V CB 0.450 32.313 31.823 0.067 0.000 0.993 313 V HN 0.542 nan 8.190 nan 0.000 0.475 314 K N 6.033 126.496 120.400 0.104 0.000 2.613 314 K HA 0.517 4.827 4.320 -0.016 0.000 0.248 314 K C -1.289 175.397 176.600 0.144 0.000 0.959 314 K CA -0.457 55.904 56.287 0.124 0.000 0.855 314 K CB 1.662 34.229 32.500 0.110 0.000 1.143 314 K HN 0.569 nan 8.250 nan 0.000 0.437 315 I N 1.927 122.608 120.570 0.185 0.000 2.359 315 I HA 0.114 4.274 4.170 -0.016 0.000 0.294 315 I C 0.737 177.017 176.117 0.273 0.000 0.987 315 I CA -0.496 60.944 61.300 0.233 0.000 1.225 315 I CB 1.814 39.985 38.000 0.284 0.000 1.366 315 I HN 0.459 nan 8.210 nan 0.000 0.466 316 S N 6.405 122.263 115.700 0.264 0.000 2.516 316 S HA 0.117 4.578 4.470 -0.016 0.000 0.282 316 S C 1.105 175.939 174.600 0.390 0.000 1.286 316 S CA -0.445 57.929 58.200 0.289 0.000 1.066 316 S CB 0.446 63.785 63.200 0.230 0.000 0.884 316 S HN 0.524 nan 8.310 nan 0.000 0.491 317 M N 3.447 123.293 119.600 0.411 0.000 2.556 317 M HA 0.020 4.491 4.480 -0.016 0.000 0.245 317 M C 1.740 178.200 176.300 0.266 0.000 1.128 317 M CA 0.412 55.938 55.300 0.376 0.000 1.069 317 M CB -1.222 31.485 32.600 0.180 0.000 1.469 317 M HN 0.793 nan 8.290 nan 0.000 0.494 318 D N 0.433 121.062 120.400 0.382 0.000 2.116 318 D HA -0.171 4.460 4.640 -0.016 0.000 0.193 318 D C 1.913 178.322 176.300 0.181 0.000 0.998 318 D CA 1.354 55.602 54.000 0.414 0.000 0.836 318 D CB 0.363 41.436 40.800 0.455 0.000 0.951 318 D HN 0.199 nan 8.370 nan 0.000 0.449 319 V N -0.077 119.864 119.914 0.045 0.000 2.407 319 V HA -0.226 3.884 4.120 -0.016 0.000 0.248 319 V C 2.078 178.046 176.094 -0.211 0.000 1.055 319 V CA 1.534 63.733 62.300 -0.169 0.000 1.049 319 V CB -0.607 31.035 31.823 -0.301 0.000 0.662 319 V HN 0.154 nan 8.190 nan 0.000 0.455 320 F N -0.480 119.530 119.950 0.101 0.000 2.163 320 F HA -0.055 4.463 4.527 -0.016 0.000 0.297 320 F C 2.293 178.136 175.800 0.073 0.000 1.094 320 F CA 1.768 59.885 58.000 0.194 0.000 1.290 320 F CB -0.692 38.402 39.000 0.156 0.000 1.017 320 F HN 0.027 nan 8.300 nan 0.000 0.483 321 V N 0.138 120.068 119.914 0.026 0.000 2.358 321 V HA -0.237 3.874 4.120 -0.016 0.000 0.246 321 V C 2.454 178.541 176.094 -0.012 0.000 1.047 321 V CA 1.761 63.988 62.300 -0.122 0.000 1.035 321 V CB -0.704 30.765 31.823 -0.590 0.000 0.658 321 V HN 0.239 nan 8.190 nan 0.000 0.452 322 R N 0.169 120.588 120.500 -0.136 0.000 2.073 322 R HA -0.193 4.137 4.340 -0.016 0.000 0.234 322 R C 2.488 178.595 176.300 -0.321 0.000 1.134 322 R CA 1.955 57.759 56.100 -0.493 0.000 0.952 322 R CB -0.175 29.739 30.300 -0.643 0.000 0.850 322 R HN 0.429 nan 8.270 nan 0.000 0.433 323 K N -0.841 119.382 120.400 -0.295 0.000 2.021 323 K HA -0.075 4.236 4.320 -0.016 0.000 0.205 323 K C 1.565 177.855 176.600 -0.517 0.000 1.047 323 K CA 1.380 57.378 56.287 -0.481 0.000 0.943 323 K CB 0.065 32.127 32.500 -0.729 0.000 0.725 323 K HN 0.128 nan 8.250 nan 0.000 0.439 324 F N 0.133 120.069 119.950 -0.024 0.000 2.721 324 F HA 0.175 4.693 4.527 -0.016 0.000 0.301 324 F C 0.637 176.425 175.800 -0.021 0.000 1.096 324 F CA 0.008 58.007 58.000 -0.001 0.000 1.308 324 F CB 0.670 39.699 39.000 0.048 0.000 1.086 324 F HN -0.090 nan 8.300 nan 0.000 0.587 325 Q N 0.735 120.591 119.800 0.093 0.000 2.506 325 Q HA 0.156 4.487 4.340 -0.016 0.000 0.380 325 Q C -1.928 174.097 176.000 0.041 0.000 0.867 325 Q CA -1.350 54.482 55.803 0.048 0.000 1.093 325 Q CB 0.706 29.448 28.738 0.008 0.000 1.388 325 Q HN 0.057 nan 8.270 nan 0.000 0.400 326 P HA -0.207 nan 4.420 nan 0.000 0.218 326 P C 0.342 177.683 177.300 0.068 0.000 1.146 326 P CA 1.405 64.511 63.100 0.010 0.000 0.813 326 P CB 0.411 32.085 31.700 -0.043 0.000 0.778 327 E N -0.214 120.018 120.200 0.053 0.000 2.347 327 E HA -0.073 4.267 4.350 -0.016 0.000 0.196 327 E C 1.923 178.571 176.600 0.079 0.000 1.008 327 E CA 0.808 57.242 56.400 0.056 0.000 0.852 327 E CB -0.556 29.165 29.700 0.034 0.000 0.783 327 E HN 0.271 nan 8.360 nan 0.000 0.505 328 R N -1.209 119.350 120.500 0.100 0.000 2.335 328 R HA 0.159 4.489 4.340 -0.016 0.000 0.210 328 R C 1.276 177.694 176.300 0.197 0.000 0.892 328 R CA -0.092 56.076 56.100 0.114 0.000 1.048 328 R CB -0.064 30.276 30.300 0.068 0.000 1.067 328 R HN 0.122 nan 8.270 nan 0.000 0.524 329 Y N 1.904 122.260 120.300 0.095 0.000 2.165 329 Y HA -0.274 4.266 4.550 -0.016 0.000 0.286 329 Y C 2.078 178.110 175.900 0.219 0.000 1.155 329 Y CA 1.734 59.939 58.100 0.176 0.000 1.164 329 Y CB 0.115 38.639 38.460 0.106 0.000 0.978 329 Y HN -0.142 nan 8.280 nan 0.000 0.513 330 K N -0.318 120.175 120.400 0.155 0.000 2.057 330 K HA -0.155 4.156 4.320 -0.016 0.000 0.206 330 K C 2.067 178.669 176.600 0.003 0.000 1.050 330 K CA 1.443 57.757 56.287 0.045 0.000 0.935 330 K CB -0.308 32.239 32.500 0.078 0.000 0.715 330 K HN 0.347 nan 8.250 nan 0.000 0.439 331 L N -0.424 120.830 121.223 0.052 0.000 2.017 331 L HA -0.188 4.143 4.340 -0.016 0.000 0.208 331 L C 2.262 179.157 176.870 0.041 0.000 1.073 331 L CA 1.625 56.489 54.840 0.039 0.000 0.745 331 L CB -0.442 41.652 42.059 0.058 0.000 0.894 331 L HN 0.413 nan 8.230 nan 0.000 0.432 332 W N 1.094 122.331 121.300 -0.105 0.000 2.363 332 W HA -0.262 4.389 4.660 -0.016 0.000 0.296 332 W C 2.598 179.013 176.519 -0.173 0.000 1.212 332 W CA 2.660 59.933 57.345 -0.120 0.000 1.260 332 W CB -0.228 29.175 29.460 -0.094 0.000 1.131 332 W HN -0.012 nan 8.180 nan 0.000 0.530 333 K N 0.336 120.551 120.400 -0.308 0.000 2.148 333 K HA 0.144 4.455 4.320 -0.016 0.000 0.204 333 K C 1.844 178.214 176.600 -0.383 0.000 1.050 333 K CA 1.625 57.593 56.287 -0.532 0.000 0.942 333 K CB -1.427 30.794 32.500 -0.466 0.000 0.724 333 K HN 0.403 nan 8.250 nan 0.000 0.446 334 A N -0.546 122.127 122.820 -0.245 0.000 2.238 334 A HA 0.450 4.761 4.320 -0.016 0.000 0.208 334 A C 1.985 179.457 177.584 -0.186 0.000 1.177 334 A CA 1.026 52.958 52.037 -0.176 0.000 0.804 334 A CB -0.680 18.259 19.000 -0.103 0.000 0.823 334 A HN 1.576 nan 8.150 nan 0.000 0.482 335 G N -2.399 106.245 108.800 -0.260 0.000 2.176 335 G HA2 -0.114 3.836 3.960 -0.016 0.000 0.252 335 G HA3 -0.114 3.836 3.960 -0.016 0.000 0.252 335 G C 0.677 175.506 174.900 -0.119 0.000 1.024 335 G CA 1.131 46.094 45.100 -0.228 0.000 0.755 335 G HN 1.351 nan 8.290 nan 0.000 0.507 336 K N -0.295 120.058 120.400 -0.079 0.000 2.399 336 K HA 0.458 4.768 4.320 -0.016 0.000 0.204 336 K C 0.582 177.181 176.600 -0.003 0.000 1.023 336 K CA 0.687 56.952 56.287 -0.037 0.000 1.127 336 K CB 0.270 32.751 32.500 -0.032 0.000 0.856 336 K HN 0.432 nan 8.250 nan 0.000 0.514 337 D N 1.498 121.916 120.400 0.030 0.000 2.344 337 D HA 0.059 4.689 4.640 -0.016 0.000 0.253 337 D C -0.273 176.047 176.300 0.032 0.000 1.255 337 D CA -0.281 53.761 54.000 0.070 0.000 0.894 337 D CB 0.505 41.421 40.800 0.192 0.000 1.067 337 D HN 0.246 nan 8.370 nan 0.000 0.492 338 N N 2.311 121.014 118.700 0.005 0.000 2.322 338 N HA -0.019 4.712 4.740 -0.016 0.000 0.194 338 N C -0.090 175.399 175.510 -0.035 0.000 1.126 338 N CA 0.011 53.051 53.050 -0.017 0.000 0.845 338 N CB 0.219 38.694 38.487 -0.020 0.000 0.976 338 N HN 0.316 nan 8.380 nan 0.000 0.475 339 T N 1.282 115.813 114.554 -0.038 0.000 2.866 339 T HA 0.048 4.388 4.350 -0.016 0.000 0.293 339 T C 0.530 175.164 174.700 -0.109 0.000 1.005 339 T CA 0.227 62.283 62.100 -0.072 0.000 1.162 339 T CB 1.045 69.863 68.868 -0.082 0.000 0.968 339 T HN -0.175 nan 8.240 nan 0.000 0.530 340 V N 5.487 125.328 119.914 -0.123 0.000 2.398 340 V HA 0.349 4.459 4.120 -0.016 0.000 0.286 340 V C 0.537 176.494 176.094 -0.228 0.000 1.026 340 V CA -0.858 61.348 62.300 -0.157 0.000 0.868 340 V CB 1.365 33.117 31.823 -0.118 0.000 0.982 340 V HN 0.762 nan 8.190 nan 0.000 0.443 341 I N 4.061 124.431 120.570 -0.334 0.000 2.471 341 I HA 0.200 4.361 4.170 -0.016 0.000 0.286 341 I C 0.035 175.843 176.117 -0.515 0.000 1.079 341 I CA 0.118 61.120 61.300 -0.497 0.000 1.398 341 I CB 0.721 38.258 38.000 -0.773 0.000 1.403 341 I HN 0.561 nan 8.210 nan 0.000 0.530 342 D N 6.106 126.279 120.400 -0.379 0.000 2.427 342 D HA 0.131 4.762 4.640 -0.016 0.000 0.226 342 D C 0.951 177.137 176.300 -0.189 0.000 1.076 342 D CA -0.321 53.520 54.000 -0.263 0.000 0.849 342 D CB 0.673 41.400 40.800 -0.122 0.000 1.052 342 D HN 0.422 nan 8.370 nan 0.000 0.515 343 H N 1.929 121.026 119.070 0.045 0.000 2.561 343 H HA -0.050 4.497 4.556 -0.016 0.000 0.278 343 H C 1.554 176.987 175.328 0.175 0.000 1.014 343 H CA 1.271 57.412 56.048 0.155 0.000 1.211 343 H CB 0.059 29.913 29.762 0.155 0.000 1.365 343 H HN 0.457 nan 8.280 nan 0.000 0.594 344 T N -1.626 113.042 114.554 0.191 0.000 3.065 344 T HA 0.153 4.494 4.350 -0.016 0.000 0.252 344 T C 0.954 175.829 174.700 0.291 0.000 1.099 344 T CA -0.167 62.038 62.100 0.176 0.000 1.063 344 T CB -0.128 68.782 68.868 0.070 0.000 0.948 344 T HN 0.020 nan 8.240 nan 0.000 0.506 345 L N 2.730 124.059 121.223 0.175 0.000 2.375 345 L HA 0.510 4.841 4.340 -0.016 0.000 0.271 345 L C -2.075 174.727 176.870 -0.114 0.000 1.107 345 L CA -2.462 52.420 54.840 0.071 0.000 0.806 345 L CB 0.372 42.431 42.059 0.001 0.000 1.146 345 L HN -0.002 nan 8.230 nan 0.000 0.447 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 62.913 63.100 -0.311 0.000 0.800 346 P CB 0.000 31.622 31.700 -0.130 0.000 0.726